2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 499355
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(C(=O)O)CCSC)c2
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-9-10(2)18-14-8-11(4-5-12(14)17-9)15(20)19-13(16(21)22)6-7-23-3/h4-5,8,13H,6-7H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: OQMAYXOPLLARNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2,3-dimethylquinoxalin-6-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4058936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7576016
• LogD (pH = 7.4): -2.069727
• Log P: 1.1636459
• Molar Refractivity: 88.2757 cm^3
• Polarizability: 35.200737 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.13
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6