sodium (3S)-3-amino-4-oxobutanoic acid

C4H6NNaO3 — CID 163808101

IUPACsodium (3S)-3-amino-4-oxobutanoic acid
SMILESN[C@H]([C-]=O)CC(=O)O.[Na+]
InChIInChI=1S/C4H6NO3.Na/c5-3(2-6)1-4(7)8;/h3H,1,5H2,(H,7,8);/q-1;+1/t3-;/m0./s1
InChIKeyDTEIPLWDKLDXPT-DFWYDOINSA-N
MW139.09 g/mol
LogP-4.10
Rot. Bonds3

About sodium (3S)-3-amino-4-oxobutanoic acid

sodium (3S)-3-amino-4-oxobutanoic acid (PubChem CID 163808101) has the molecular formula C4H6NNaO3 and a molecular weight of 139.09 g/mol. Its IUPAC name is sodium (3S)-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Namesodium (3S)-3-amino-4-oxobutanoic acid
PubChem CID163808101
Molecular FormulaC4H6NNaO3
Molecular Weight139.09 g/mol
Exact Mass139.02
IUPAC Namesodium (3S)-3-amino-4-oxobutanoic acid
SMILESN[C@H]([C-]=O)CC(=O)O.[Na+]
InChIInChI=1S/C4H6NO3.Na/c5-3(2-6)1-4(7)8;/h3H,1,5H2,(H,7,8);/q-1;+1/t3-;/m0./s1
InChIKeyDTEIPLWDKLDXPT-DFWYDOINSA-N
XLogP-4.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.09
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

magnesium bis((3S)-3-amino-4-oxobutanoic acid)
CID 177421154
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-aminobutanedioic acid;molybdenum
CID 76550864
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
CID 173060561
CID 173060561
2-aminobutanedioic acid;carbamic acid
CID 87364941

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-amino-4-oxobutanoic acid?
The IUPAC name of sodium (3S)-3-amino-4-oxobutanoic acid (CID 163808101) is sodium (3S)-3-amino-4-oxobutanoic acid.
What is the SMILES notation for sodium (3S)-3-amino-4-oxobutanoic acid?
The canonical SMILES for sodium (3S)-3-amino-4-oxobutanoic acid is N[C@H]([C-]=O)CC(=O)O.[Na+].
What is the InChIKey of sodium (3S)-3-amino-4-oxobutanoic acid?
The InChIKey is DTEIPLWDKLDXPT-DFWYDOINSA-N. The full InChI is InChI=1S/C4H6NO3.Na/c5-3(2-6)1-4(7)8;/h3H,1,5H2,(H,7,8);/q-1;+1/t3-;/m0./s1.
What are the key properties of sodium (3S)-3-amino-4-oxobutanoic acid?
sodium (3S)-3-amino-4-oxobutanoic acid has a molecular weight of 139.09 g/mol, XLogP of -4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 163808101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).