methyl (2S,3S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-3-methylpentanoate

• ChemBase ID: 494366
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)cc(no1)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1onc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C18H22N2O4/c1-4-12(2)16(18(22)23-3)19-17(21)15-11-14(20-24-15)10-13-8-6-5-7-9-13/h5-9,11-12,16H,4,10H2,1-3H3,(H,19,21)/t12-,16-/m0/s1
• InChIKey: TWGUGQWTPFYFKL-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-3-methylpentanoate
• Synonyms: methyl N-[(3-benzyl-5-isoxazolyl)carbonyl]-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.533532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8225234
• LogD (pH = 7.4): 2.822496
• Log P: 2.822524
• Molar Refractivity: 89.6102 cm^3
• Polarizability: 34.19474 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -4.81
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6