(2S)-2-amino-3-(hydroxymethyl)butanedioic acid

C5H9NO5 — CID 45122523

IUPAC(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
SMILESN[C@H](C(=O)O)C(CO)C(=O)O
InChIInChI=1S/C5H9NO5/c6-3(5(10)11)2(1-7)4(8)9/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2?,3-/m0/s1
InChIKeyVSSATYAPIIISEK-NFJMKROFSA-N
MW163.13 g/mol
LogP-1.91
Rot. Bonds4

About (2S)-2-amino-3-(hydroxymethyl)butanedioic acid

(2S)-2-amino-3-(hydroxymethyl)butanedioic acid (PubChem CID 45122523) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is (2S)-2-amino-3-(hydroxymethyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
PubChem CID45122523
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
SMILESN[C@H](C(=O)O)C(CO)C(=O)O
InChIInChI=1S/C5H9NO5/c6-3(5(10)11)2(1-7)4(8)9/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2?,3-/m0/s1
InChIKeyVSSATYAPIIISEK-NFJMKROFSA-N
XLogP-1.91
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
CID 174428685
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
CID 157089134
CID 157089134
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid
CID 133053553
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2S,3S)-2-amino-3-(hydroxymethyl)-4-methylpentanoic acid
CID 131231162
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 87148112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(hydroxymethyl)butanedioic acid?
The IUPAC name of (2S)-2-amino-3-(hydroxymethyl)butanedioic acid (CID 45122523) is (2S)-2-amino-3-(hydroxymethyl)butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-(hydroxymethyl)butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-(hydroxymethyl)butanedioic acid is N[C@H](C(=O)O)C(CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(hydroxymethyl)butanedioic acid?
The InChIKey is VSSATYAPIIISEK-NFJMKROFSA-N. The full InChI is InChI=1S/C5H9NO5/c6-3(5(10)11)2(1-7)4(8)9/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2?,3-/m0/s1.
What are the key properties of (2S)-2-amino-3-(hydroxymethyl)butanedioic acid?
(2S)-2-amino-3-(hydroxymethyl)butanedioic acid has a molecular weight of 163.13 g/mol, XLogP of -1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(hydroxymethyl)butanedioic acid is sourced from PubChem (CID 45122523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).