(3S,4R)-1-(2-amino-2-methylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 861286
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)C(N)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-15(2,16)14(20)17-8-11(12(9-17)13(18)19)10-6-4-3-5-7-10/h3-7,11-12H,8-9,16H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: NKFDOAIYMQMSMB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-methylalanyl)-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2292876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5008646
• LogD (pH = 7.4): -1.5052239
• Log P: -1.4887987
• Molar Refractivity: 75.0197 cm^3
• Polarizability: 29.427187 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.21
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3