(2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid

• ChemBase ID: 612424
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(C(=O)N[C@H](C(=O)O)[C@H](O)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)c1cc2cc(C)ccc2nc1C)O
• InChI: InChI=1S/C16H18N2O4/c1-8-4-5-13-11(6-8)7-12(9(2)17-13)15(20)18-14(10(3)19)16(21)22/h4-7,10,14,19H,1-3H3,(H,18,20)(H,21,22)/t10-,14+/m1/s1
• InChIKey: VHGIMSYOVGOHDM-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S,3R)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-hydroxybutanoic acid
• Synonyms: (2S,3R)-2-{[(2,6-dimethylquinolin-3-yl)carbonyl]amino}-3-hydroxybutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4215748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.693325
• LogD (pH = 7.4): -2.0938323
• Log P: 0.35699198
• Molar Refractivity: 80.1281 cm^3
• Polarizability: 31.808815 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.59
• LOG S: -2.77
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4