(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid

C10H14N2O4S — CID 174816048

IUPAC(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid
SMILESCSCC([C@H](N)C(=O)O)n1ccc(=O)c(O)c1
InChIInChI=1S/C10H14N2O4S/c1-17-5-6(9(11)10(15)16)12-3-2-7(13)8(14)4-12/h2-4,6,9,14H,5,11H2,1H3,(H,15,16)/t6?,9-/m0/s1
InChIKeyYGKBSLBUENBMHO-HSOSERFQSA-N
MW258.30 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid

(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid (PubChem CID 174816048) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid
PubChem CID174816048
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid
SMILESCSCC([C@H](N)C(=O)O)n1ccc(=O)c(O)c1
InChIInChI=1S/C10H14N2O4S/c1-17-5-6(9(11)10(15)16)12-3-2-7(13)8(14)4-12/h2-4,6,9,14H,5,11H2,1H3,(H,15,16)/t6?,9-/m0/s1
InChIKeyYGKBSLBUENBMHO-HSOSERFQSA-N
XLogP-0.13
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid (CID 174816048) is (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid is CSCC([C@H](N)C(=O)O)n1ccc(=O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid?
The InChIKey is YGKBSLBUENBMHO-HSOSERFQSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-17-5-6(9(11)10(15)16)12-3-2-7(13)8(14)4-12/h2-4,6,9,14H,5,11H2,1H3,(H,15,16)/t6?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid?
(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174816048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).