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2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-pyrrolidine-2-carboxylic acid

PubChem CID
22842384
Structure
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-pyrrolidine-2-carboxylic acid_small.png
Molecular Formula
Molecular Weight
499.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-pyrrolidine-2-carboxylic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Val-OH.H-Val-OH.H-Gly-OH.H-Gly-OH.H-Pro-OH
PLN
H-V-OH.H-V-OH.H-G-OH.H-G-OH.H-P-OH
HELM
PEPTIDE1{V}|PEPTIDE2{V}|PEPTIDE3{G}|PEPTIDE4{G}|PEPTIDE5{P}$$$$
IUPAC
L-valine compound with L-valine compound with glycine compound with glycine compound with L-proline

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C5H9NO2.2C5H11NO2.2C2H5NO2/c7-5(8)4-2-1-3-6-4;2*1-3(2)4(6)5(7)8;2*3-1-2(4)5/h4,6H,1-3H2,(H,7,8);2*3-4H,6H2,1-2H3,(H,7,8);2*1,3H2,(H,4,5)/t3*4-;;/m000../s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

KUIUTGJAYHAGTC-FLAUAXFRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)[C@@H](C(=O)O)N.CC(C)[C@@H](C(=O)O)N.C1C[C@H](NC1)C(=O)O.C(C(=O)O)N.C(C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C19H41N5O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
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
499.28534252 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
499.28534252 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
303 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
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
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.07.16)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Information Sources

CONTENTS