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

C12H16N2O4S — CID 126424544

IUPAC(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C)[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-7-5-8(6-10(15)13-7)11(16)14-9(12(17)18)3-4-19-2/h5-6,9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMALUNJCTNOSPBP-VIFPVBQESA-N
MW284.34 g/mol
LogP0.62
Rot. Bonds6

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

(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 126424544) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID126424544
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C)[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-7-5-8(6-10(15)13-7)11(16)14-9(12(17)18)3-4-19-2/h5-6,9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMALUNJCTNOSPBP-VIFPVBQESA-N
XLogP0.62
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61152695
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
N-butan-2-yl-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 110698591
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61151688
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 126424544) is (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(C)[nH]c(=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MALUNJCTNOSPBP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7-5-8(6-10(15)13-7)11(16)14-9(12(17)18)3-4-19-2/h5-6,9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126424544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).