methyl (2S)-3-methyl-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}butanoate

• ChemBase ID: 385227
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N[C@H](C(=O)OC)C(C)C)CCC1=O
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H30N2O4/c1-16(2)22(23(29)30-3)25-20(27)10-12-24(13-11-21(28)26-24)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,25,27)(H,26,28)/t22-,24?/m0/s1
• InChIKey: MXLZIUHVJCPWHB-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}butanoate
• Synonyms: methyl N-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.585984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.907065
• LogD (pH = 7.4): 2.9070625
• Log P: 2.9070652
• Molar Refractivity: 114.2366 cm^3
• Polarizability: 46.06173 Å^3
• Polar Surface Area: 84.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -3.87
• Polar Surface Area: 84.5 Å^2