Dipeptide diaminobutyroyl benzylamide diacetate
PubChem CID
71465152
Structure
Chemical Safety
Molecular Formula
Synonyms
- 823202-99-9
- Syn-ake
- Dipeptide diaminobutyroyl benzylamide diacetate
- Syn-Ake acetate
- (2S)-beta-Alanyl-L-prolyl-2,4-diamino-N-(phenylmethyl)butanamide acetate
Molecular Weight
495.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2013-06-10
- Modify:2025-01-11
Chemical Structure Depiction
3D Conformer of Parent
SVG Image
IUPAC Condensed
H-bAla-Pro-Dab-NHBn.2CH3CO2H
Sequence
XPX
IUPAC
beta-alanyl-L-prolyl-3-aminomethyl-L-alanine benzylamide acetic acid
acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H29N5O3.2C2H4O2/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21;2*1-2(3)4/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27);2*1H3,(H,3,4)/t15-,16-;;/m0../s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HSUGRPOJOBRRBK-SXBSVMRRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)O.CC(=O)O.C1C[C@H](N(C1)C(=O)CCN)C(=O)N[C@@H](CCN)C(=O)NCC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H37N5O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
823202-99-9
- 823202-99-9
- Syn-ake
- Dipeptide diaminobutyroyl benzylamide diacetate
- Syn-Ake acetate
- (2S)-beta-Alanyl-L-prolyl-2,4-diamino-N-(phenylmethyl)butanamide acetate
- UNII-38H206R00R
- 38H206R00R
- DTXSID40231699
- Dipeptide diaminobutyroyl benzylamide diacetate [INCI]
- Dipeptide diaminobutyroyl benzylamide (diacetate)
- Butanamide, beta-alanyl-L-prolyl-2,4-diamino-N-(phenylmethyl)-, (2S)-, acetate (1:2)
- Butanamide, beta-alanyl-L-prolyl-2,4-diamino-N-(phenylmethyl)-, (2S)-, diacetate
- acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide
- BUTANAMIDE, .BETA.-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)-, (2S)-, DIACETATE
- BUTANAMIDE, .BETA.-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)-, (2S)-, ACETATE (1:2)
- SYN-AKE Diacetate
- SYN-AK
- DTXCID20154190
- betaAla-Pro-Dab-NHBn.2CH3CO2H
- EX-A3743
- HY-P0102
- H-|A-Ala-Pro-Dab-NH-Bzl.2AcOH
- AS-83264
- DA-58213
- PD069794
- CS-0017931
- D92813
- Dipeptide diaminobutyroyl benzylamide (acetate)
- Q27256785
- (S)-1-(3-aminopropanoyl)-N-benzyl-N-((S)-2,4-diaminobutanoyl)pyrrolidine-2-carboxamide diacetate
- (S)-N-((S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl)-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide diacetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
495.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
495.26929854 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
495.26929854 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
205 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
539
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Pictogram(s)
Signal
Danger
GHS Hazard Statements
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Acute Tox. 3 (100%)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HSUGRPOJOBRRBK-SXBSVMRRSA-N
- ChemIDplusDipeptide diaminobutyroyl benzylamide diacetatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0823202999ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxDipeptide diaminobutyroyl benzylamide diacetatehttps://comptox.epa.gov/dashboard/DTXSID40231699CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice[No public or meaningful name is available]https://echa.europa.eu/substance-information/-/substanceinfo/100.201.627
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDIPEPTIDE DIAMINOBUTYROYL BENZYLAMIDE DIACETATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/38H206R00R
- EPA Chemical and Products Database (CPDat)Dipeptide diaminobutyroyl benzylamide diacetatehttps://comptox.epa.gov/dashboard/DTXSID40231699#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- Springer Nature
- Wikidatadipeptide diaminobutyroyl benzylamide diacetatehttps://www.wikidata.org/wiki/Q27256785
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- PATENTSCOPE (WIPO)SID 395377417https://pubchem.ncbi.nlm.nih.gov/substance/395377417
- NCBI
CONTENTS