(2S)-4-methyl-2-[(9H-purin-6-yl)amino]pentanoic acid

• ChemBase ID: 119691
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12c(N[C@H](C(=O)O)CC(C)C)ncnc1[nH]cn2
• Canonical SMILES: CC(C[C@@H](C(=O)O)Nc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H15N5O2/c1-6(2)3-7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)/t7-/m0/s1
• InChIKey: CHFPMAUBZFXAIO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(9H-purin-6-yl)amino]pentanoic acid; (2S)-4-methyl-2-[(7H-purin-6-yl)amino]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(9H-purin-6-ylamino)pentanoic acid; (2S)-4-methyl-2-(7H-purin-6-ylamino)pentanoic acid
• Synonyms: (S)-2-((9H-purin-6-yl)amino)-4-methylpentanoic acid

Database IDs

• PubChem SID: 162107849
• PubChem CID: 927557

CALCULATED PROPERTIES

• Acid pKa: 3.8240492
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.68495643
• LogD (pH = 7.4): -2.1538541
• Log P: -0.4380271
• Molar Refractivity: 67.965 cm^3
• Polarizability: 24.952326 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds