methyl (2S)-2-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanamido]-3-phenylpropanoate

• ChemBase ID: 314410
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1C(=O)CCC1(CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C18H24N2O4/c1-18(11-9-16(22)20-18)10-8-15(21)19-14(17(23)24-2)12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)(H,20,22)/t14-,18?/m0/s1
• InChIKey: APOQFNJWCUEWEK-PIVQAISJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.030093
• LogD (pH = 7.4): 1.0300899
• Log P: 1.0300931
• Molar Refractivity: 88.7908 cm^3
• Polarizability: 34.902782 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.64
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7