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

• ChemBase ID: 215520
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: FOSPCYZZRVNHJS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271430
• PubChem CID: 644228

CALCULATED PROPERTIES

• Acid pKa: 4.151161
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.5633143
• LogD (pH = 7.4): -0.13775933
• Log P: 2.9283254
• Molar Refractivity: 101.455 cm^3
• Polarizability: 41.26886 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds