2-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]propanoic acid

• ChemBase ID: 279905
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: c1(c(onc1C)C)CCC(=O)NC(C(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C)CCc1c(C)noc1C
• InChI: InChI=1S/C11H16N2O4/c1-6-9(8(3)17-13-6)4-5-10(14)12-7(2)11(15)16/h7H,4-5H2,1-3H3,(H,12,14)(H,15,16)
• InChIKey: NXCZBUAFKKUZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]propanoic acid
• IUPAC Traditional name: 2-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]propanoic acid
• Synonyms: (2R)-2-{[3-(3,5-dimethylisoxazol-4-yl)propanoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD11646859
• PubChem SID: 164335815
• PubChem CID: 16228474

CALCULATED PROPERTIES

• Acid pKa: 3.9213793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3746889
• LogD (pH = 7.4): -2.9900892
• Log P: 0.21452066
• Molar Refractivity: 60.4472 cm^3
• Polarizability: 22.740026 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.314

Product Information

• Purity: 95%