methyl (2S)-2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)propanoate

• ChemBase ID: 326562
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(C(=O)N[C@H](C(=O)OC)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-17(21(26)28-3)24-22(27)23(15-19-11-7-8-12-20(19)16-23)25(2)14-13-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,27)/t17-/m0/s1
• InChIKey: NULGBNLQBDVFCS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-({2-[methyl(2-phenylethyl)amino]-1,3-dihydroinden-2-yl}formamido)propanoate
• Synonyms: methyl N-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-L-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.532462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83673877
• LogD (pH = 7.4): 2.6013339
• Log P: 3.6315992
• Molar Refractivity: 109.894 cm^3
• Polarizability: 42.872513 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.09
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8