methyl (2S)-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate

• ChemBase ID: 331017
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O4/c1-18-8-10-20(11-9-18)17-25(15-13-23(29)27-25)14-12-22(28)26-21(24(30)31-2)16-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,25?/m0/s1
• InChIKey: LQFWOLXYZDSWMF-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• Synonyms: methyl N-{3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.467445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1998408
• LogD (pH = 7.4): 3.1998377
• Log P: 3.1998408
• Molar Refractivity: 118.451 cm^3
• Polarizability: 46.237976 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -4.24
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9