3-(2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}acetamido)propanoic acid

• ChemBase ID: 669657
• Molecular Formular: C12H17N3O5
• Molecular Mass: 283.28048
• Monoisotopic Mass: 283.11682066
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1noc(c1)C(C)C)NCCC(=O)O
• InChI: InChI=1S/C12H17N3O5/c1-7(2)9-5-8(15-20-9)12(19)14-6-10(16)13-4-3-11(17)18/h5,7H,3-4,6H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)
• InChIKey: IJBDCLAFLWRCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}acetamido)propanoic acid
• IUPAC Traditional name: 3-{2-[(5-isopropyl-1,2-oxazol-3-yl)formamido]acetamido}propanoic acid
• Synonyms: N-[(5-isopropyl-3-isoxazolyl)carbonyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4409764
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5536168
• LogD (pH = 7.4): -3.897466
• Log P: -0.50527275
• Molar Refractivity: 68.8359 cm^3
• Polarizability: 25.765673 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.95
• LOG S: -1.76
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 7