(3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid

• ChemBase ID: 498320
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N(C(=O)[C@H](CC(=O)O)N)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@H](CC(=O)O)N)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O4/c1-14-6-5-7-15(10-14)12-22(20(25)17(21)11-19(23)24)13-16-8-3-4-9-18(16)26-2/h3-10,17H,11-13,21H2,1-2H3,(H,23,24)/t17-/m0/s1
• InChIKey: DMZLZYOGILFDBZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{[(2-methoxyphenyl)methyl][(3-methylphenyl)methyl]carbamoyl}propanoic acid
• Synonyms: (3S)-3-amino-4-[(2-methoxybenzyl)(3-methylbenzyl)amino]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.4536228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.040219292
• LogD (pH = 7.4): -0.06672536
• Log P: -0.038866594
• Molar Refractivity: 98.8779 cm^3
• Polarizability: 38.49607 Å^3
• Polar Surface Area: 92.86 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.16
• Polar Surface Area: 92.86 Å^2