(2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 324834
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)CC(=O)Nc1c(OCC)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O5/c1-2-30-19-10-6-5-9-17(19)24-20(26)12-21(27)25-18(22(28)29)11-14-13-23-16-8-4-3-7-15(14)16/h3-10,13,18,23H,2,11-12H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t18-/m0/s1
• InChIKey: UYVJZMPZMRLJHI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (2S)-2-({3-[(2-ethoxyphenyl)amino]-3-oxopropanoyl}amino)-3-(1H-indol-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5839312
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.6100355
• LogD (pH = 7.4): -0.827696
• Log P: 2.5208907
• Molar Refractivity: 111.4798 cm^3
• Polarizability: 43.453457 Å^3
• Polar Surface Area: 120.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.33
• LOG S: -4.18
• Polar Surface Area: 120.52 Å^2
• Rotatable Bonds: 9