L-Isoleucyl-L-aspartic acid
PubChem CID
44298592
Structure
Molecular Formula
Synonyms
- L-Isoleucyl-L-aspartic acid
- isoleucyl-aspartic acid
- 54532-76-2
- ID dipeptide
- I-D Dipeptide
Molecular Weight
246.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-19
- Modify:2025-01-18
Description
Ile-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It is functionally related to a L-isoleucine and a L-aspartic acid.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
H-Ile-Asp-OH
Sequence
ID
PLN
H-ID-OH
HELM
PEPTIDE1{I.D}$$$$
IUPAC
L-isoleucyl-L-aspartic acid
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WKXVAXOSIPTXEC-HAFWLYHUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H18N2O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
54532-76-2
- L-Isoleucyl-L-aspartic acid
- isoleucyl-aspartic acid
- 54532-76-2
- ID dipeptide
- I-D Dipeptide
- isoleucylaspartic acid
- CHEMBL301604
- SCHEMBL9437439
- DTXSID70658219
- CHEBI:141439
- WKXVAXOSIPTXEC-HAFWLYHUSA-N
- id
- (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanedioic acid
- (2S)-2-{[(2S,3S)-2-amino-3-methylpentanoyl]amino}succinic acid
- I-D
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
246.12157168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
246.12157168 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
130 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
305
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WKXVAXOSIPTXEC-HAFWLYHUSA-N
- ChEBI
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ClinicalTrials.govLICENSEThe ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
- EPA DSSToxL-Isoleucyl-L-aspartic acidhttps://comptox.epa.gov/dashboard/DTXSID70658219CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- WikidataL-Isoleucyl-L-aspartic acidhttps://www.wikidata.org/wiki/Q82574076
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388943501https://pubchem.ncbi.nlm.nih.gov/substance/388943501
CONTENTS