(2S)-3-(1H-indol-3-yl)-2-[(7H-purin-6-yl)amino]propanoic acid

• ChemBase ID: 119693
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c12c(N[C@H](C(=O)O)Cc3c[nH]c4c3cccc4)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)[C@@H](Nc1ncnc2c1nc[nH]2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N6O2/c23-16(24)12(5-9-6-17-11-4-2-1-3-10(9)11)22-15-13-14(19-7-18-13)20-8-21-15/h1-4,6-8,12,17H,5H2,(H,23,24)(H2,18,19,20,21,22)/t12-/m0/s1
• InChIKey: GKAZDIDTEUPDLX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(7H-purin-6-yl)amino]propanoic acid; (2S)-3-(1H-indol-3-yl)-2-[(9H-purin-6-yl)amino]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(7H-purin-6-ylamino)propanoic acid; (2S)-3-(1H-indol-3-yl)-2-(9H-purin-6-ylamino)propanoic acid
• Synonyms: (S)-2-((9H-purin-6-yl)amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 162107738
• PubChem CID: 8016145

CALCULATED PROPERTIES

• Acid pKa: 3.8807194
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.1318436
• LogD (pH = 7.4): -1.6224803
• Log P: 0.113131516
• Molar Refractivity: 89.9969 cm^3
• Polarizability: 34.1715 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds