(2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoic acid

• ChemBase ID: 215052
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)O)NC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c27-22(11-5-6-15-13-24-19-9-3-1-7-17(15)19)26-21(23(28)29)12-16-14-25-20-10-4-2-8-18(16)20/h1-4,7-10,13-14,21,24-25H,5-6,11-12H2,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: GRYPOWRGNBRVGT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164270962
• PubChem CID: 644230

CALCULATED PROPERTIES

• Acid pKa: 4.1555214
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.4565926
• LogD (pH = 7.4): 0.7542394
• Log P: 3.8174627
• Molar Refractivity: 110.657 cm^3
• Polarizability: 44.960777 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds