(2S)-2-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase ID: 849558
• Molecular Formular: C13H18N2O6S
• Molecular Mass: 330.35682
• Monoisotopic Mass: 330.08855731
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc(C)c([nH]c1=O)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O6S/c1-7-6-9(11(16)14-8(7)2)12(17)15-10(13(18)19)4-5-22(3,20)21/h6,10H,4-5H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
• InChIKey: IJHYJVPJJITXGV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: (2S)-2-{[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4711092
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.123583
• LogD (pH = 7.4): -5.48805
• Log P: -2.1041358
• Molar Refractivity: 80.1159 cm^3
• Polarizability: 30.7642 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.19
• LOG S: -1.9
• Polar Surface Area: 133.4 Å^2
• Rotatable Bonds: 6