(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C17H26N2O4S — CID 69475379

IUPAC(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@@H](CCSC)C(=O)O)c1=O
InChIInChI=1S/C17H26N2O4S/c1-5-6-8-19-12(3)11(2)10-13(16(19)21)15(20)18-14(17(22)23)7-9-24-4/h10,14H,5-9H2,1-4H3,(H,18,20)(H,22,23)/t14-/m0/s1
InChIKeyDJKSVKQVTMUMLR-AWEZNQCLSA-N
MW354.47 g/mol
LogP2.20
Rot. Bonds9

About (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 69475379) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID69475379
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@@H](CCSC)C(=O)O)c1=O
InChIInChI=1S/C17H26N2O4S/c1-5-6-8-19-12(3)11(2)10-13(16(19)21)15(20)18-14(17(22)23)7-9-24-4/h10,14H,5-9H2,1-4H3,(H,18,20)(H,22,23)/t14-/m0/s1
InChIKeyDJKSVKQVTMUMLR-AWEZNQCLSA-N
XLogP2.20
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-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-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 69475379) is (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCCCn1c(C)c(C)cc(C(=O)N[C@@H](CCSC)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DJKSVKQVTMUMLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-5-6-8-19-12(3)11(2)10-13(16(19)21)15(20)18-14(17(22)23)7-9-24-4/h10,14H,5-9H2,1-4H3,(H,18,20)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 354.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 69475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).