2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-4-methylpentanoic acid

• ChemBase ID: 193089
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c12c(nc(nc1NC(C(=O)O)CC(C)C)C)oc(n2)C
• Canonical SMILES: CC(CC(C(=O)O)Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17)
• InChIKey: OABYFRXECDYIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-4-methylpentanoic acid
• IUPAC Traditional name: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164248999
• PubChem CID: 605552

CALCULATED PROPERTIES

• Acid pKa: 4.333827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8613744
• LogD (pH = 7.4): -0.89843094
• Log P: 2.0547373
• Molar Refractivity: 73.1645 cm^3
• Polarizability: 27.67821 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds