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

• ChemBase ID: 214814
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(c2c([nH]c1)ccc(c2)O)C[C@@H](C(=O)O)NC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/t20-/m0/s1
• InChIKey: KFGFJXBVUJCIIG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270724
• PubChem CID: 7097018

CALCULATED PROPERTIES

• Acid pKa: 3.9263327
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.4889647
• LogD (pH = 7.4): -0.13345899
• Log P: 3.0693288
• Molar Refractivity: 108.0369 cm^3
• Polarizability: 43.697163 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds