3-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]propanoic acid

• ChemBase ID: 363725
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCC(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-24-18-10-6-5-9-17(18)22(21(24)28,15-16-7-3-2-4-8-16)13-11-19(25)23-14-12-20(26)27/h2-10H,11-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: QERAALPNGAQVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanamido]propanoic acid
• Synonyms: 3-{[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanoyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Log P: 2.3141146
• Molar Refractivity: 104.8426 cm^3
• Polarizability: 40.52742 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.9233558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73092085
• LogD (pH = 7.4): -0.88725483

供应商提供(Chembridge)

• Log P: 2.34
• LOG S: -3.97
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2