N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol
PubChem CID
3362144
Structure
Molecular Formula
Synonyms
- 108587-40-2
- N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol
- Benzyl N-(2,3-dihydroxypropyl)carbamate
- Benzyl (2,3-dihydroxypropyl)carbamate
- Benzyln-[(2s)-2,3-dihydroxypropyl]carbamate
Molecular Weight
225.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-09-07
- Modify:2024-12-07
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Cbz-bAla(2-OH)-ol
Sequence
X
HELM
PEPTIDE1{[c1ccc(cc1)COC(=O)NCC(CO)O]}$$$$
IUPAC
N-benzoxycarbonyl-2-hydroxy-beta-alaninol
benzyl N-(2,3-dihydroxypropyl)carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H15NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DAMJAHUBTRVKPI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)COC(=O)NCC(CO)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C11H15NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 108587-40-2
- N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol
- Benzyl N-(2,3-dihydroxypropyl)carbamate
- Benzyl (2,3-dihydroxypropyl)carbamate
- Benzyln-[(2s)-2,3-dihydroxypropyl]carbamate
- SCHEMBL334682
- CHEMBL5305261
- DAMJAHUBTRVKPI-UHFFFAOYSA-N
- benzyl 2,3-dihydroxypropylcarbamate
- AKOS013153468
- SB80192
- 1-Benzyloxycarbonylamino-2,3-propanediol
- N-(Benzyloxycarbonyl)-3-amino-1,2-propan
- CS-0258929
- EN300-7179549
- N-(Benzyloxycarbonyl)-3-amino-1,2-propane diol
- J-002164
- N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol, 97%
- Z1270415328
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
225.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
204
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 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
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DAMJAHUBTRVKPI-UHFFFAOYSA-N
- 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBaseN-(Benzyloxycarbonyl)-3-amino-1,2-propanediolhttps://spectrabase.com/spectrum/CDjVxkYpEHS
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403049250https://pubchem.ncbi.nlm.nih.gov/substance/403049250
CONTENTS