(2S)-3-(1H-indol-3-yl)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 221912
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)O)NC(=O)CCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4/c1-30-17-6-7-21-15(12-17)8-10-26(21)11-9-22(27)25-20(23(28)29)13-16-14-24-19-5-3-2-4-18(16)19/h2-8,10,12,14,20,24H,9,11,13H2,1H3,(H,25,27)(H,28,29)/t20-/m0/s1
• InChIKey: OXCSPHWGLNUPJC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[3-(5-methoxyindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164277822
• PubChem CID: 29148568

CALCULATED PROPERTIES

• Acid pKa: 4.07702
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6358868
• LogD (pH = 7.4): -0.041663975
• Log P: 3.071578
• Molar Refractivity: 112.2913 cm^3
• Polarizability: 45.615154 Å^3
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds