(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid

C13H18N2O4S — CID 61152547

IUPAC(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1ccccc1=O)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-20-9-6-10(13(18)19)14-11(16)5-8-15-7-3-2-4-12(15)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1
InChIKeyGWQCLHJFSDOVBQ-JTQLQIEISA-N
MW298.36 g/mol
LogP0.56
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid (PubChem CID 61152547) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
PubChem CID61152547
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1ccccc1=O)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-20-9-6-10(13(18)19)14-11(16)5-8-15-7-3-2-4-12(15)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1
InChIKeyGWQCLHJFSDOVBQ-JTQLQIEISA-N
XLogP0.56
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 141307777
2-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 80539147
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
2-methyl-5-[3-(2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 104681861
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylsulfanylbutanoic acid
CID 40851397

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid (CID 61152547) is (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid is CSCC[C@H](NC(=O)CCn1ccccc1=O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
The InChIKey is GWQCLHJFSDOVBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20-9-6-10(13(18)19)14-11(16)5-8-15-7-3-2-4-12(15)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid is sourced from PubChem (CID 61152547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).