(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H18N2O4S — CID 61152695

IUPAC(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-7-6-8(2)14-11(16)10(7)12(17)15-9(13(18)19)4-5-20-3/h6,9H,4-5H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWVBZWRZUNXZNEU-VIFPVBQESA-N
MW298.36 g/mol
LogP0.93
Rot. Bonds6

About (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152695) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61152695
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-7-6-8(2)14-11(16)10(7)12(17)15-9(13(18)19)4-5-20-3/h6,9H,4-5H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWVBZWRZUNXZNEU-VIFPVBQESA-N
XLogP0.93
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 43469733
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-5-methoxypentanoic acid
CID 81085835
(2R)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975629
(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126424544
(2R)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 54990799
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137654
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137653
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 43171214
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
N-(4-hydroxy-1-methoxybutan-2-yl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 103799171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 61152695) is (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WVBZWRZUNXZNEU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7-6-8(2)14-11(16)10(7)12(17)15-9(13(18)19)4-5-20-3/h6,9H,4-5H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).