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

• ChemBase ID: 669717
• Molecular Formular: C12H17N3O5
• Molecular Mass: 283.28048
• Monoisotopic Mass: 283.11682066
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCC(=O)NCC(=O)O
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C12H17N3O5/c1-7(2)9-5-8(15-20-9)12(19)13-4-3-10(16)14-6-11(17)18/h5,7H,3-4,6H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)
• InChIKey: AOZQFFTZXRYULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0336628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9370825
• LogD (pH = 7.4): -3.9757347
• Log P: -0.50527275
• Molar Refractivity: 68.8359 cm^3
• Polarizability: 25.76568 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: -1.26
• LOG S: -1.5
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 7