(3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 679244
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-11-7-5-6-8-13(11)14-9-20(10-15(14)16(22)23)17(24)18(3,4)19-12(2)21/h5-8,14-15H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
• InChIKey: IMQYVHKETAAGRB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(N-acetyl-2-methylalanyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4793563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05110219
• LogD (pH = 7.4): -1.7156425
• Log P: 1.1099583
• Molar Refractivity: 89.5047 cm^3
• Polarizability: 34.579845 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.02
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4