(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid

C5H9NO3S — CID 87319713

IUPAC(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)[C@H](N)C(=O)S
InChIInChI=1S/C5H9NO3S/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2?,3-/m0/s1
InChIKeyWEJNJKVEBWKQIV-NFJMKROFSA-N
MW163.20 g/mol
LogP-0.51
Rot. Bonds3

About (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid

(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid (PubChem CID 87319713) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
PubChem CID87319713
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)[C@H](N)C(=O)S
InChIInChI=1S/C5H9NO3S/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2?,3-/m0/s1
InChIKeyWEJNJKVEBWKQIV-NFJMKROFSA-N
XLogP-0.51
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methylbutanedioic acid
CID 852
(3S)-2-amino-3-sulfanylbutanoic acid
CID 118648902
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
3-amino-2,5,5-trimethyl-4-oxohexanoic acid
CID 130346585
(2R)-2-aminopropanethioic S-acid;oxalic acid
CID 162046267
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
CID 175156691
CID 175156691
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid (CID 87319713) is (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid is CC(C(=O)O)[C@H](N)C(=O)S.
What is the InChIKey of (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is WEJNJKVEBWKQIV-NFJMKROFSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2?,3-/m0/s1.
What are the key properties of (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid?
(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 87319713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).