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

• ChemBase ID: 193259
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: c12c(nc(nc1NC(C(=O)O)C)C)oc(n2)C
• Canonical SMILES: OC(=O)C(Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C10H12N4O3/c1-4(10(15)16)11-8-7-9(13-5(2)12-8)17-6(3)14-7/h4H,1-3H3,(H,15,16)(H,11,12,13)
• InChIKey: XTRGZFPYBZDSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249169
• PubChem CID: 3239904

CALCULATED PROPERTIES

• Acid pKa: 4.0555067
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62372065
• LogD (pH = 7.4): -2.3164992
• Log P: 0.8333583
• Molar Refractivity: 59.4909 cm^3
• Polarizability: 22.203217 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds