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

• ChemBase ID: 119692
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c12c(N[C@H](C(=O)O)Cc3ccccc3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)[C@@H](Nc1ncnc2c1nc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O2/c20-14(21)10(6-9-4-2-1-3-5-9)19-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,20,21)(H2,15,16,17,18,19)/t10-/m0/s1
• InChIKey: RXNIJIABLBAEAX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107737
• PubChem CID: 7356929

CALCULATED PROPERTIES

• Log P: -0.029733257
• Molar Refractivity: 78.9104 cm^3
• Polarizability: 28.991253 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7722156
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.32927558
• LogD (pH = 7.4): -1.7779962

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds