methyl (2S)-2-[(2-butyl-1,3-benzoxazol-5-yl)formamido]-3-phenylpropanoate

• ChemBase ID: 492466
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-3-4-10-20-23-17-14-16(11-12-19(17)28-20)21(25)24-18(22(26)27-2)13-15-8-6-5-7-9-15/h5-9,11-12,14,18H,3-4,10,13H2,1-2H3,(H,24,25)/t18-/m0/s1
• InChIKey: UXBJVUNFJGHVNZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2-butyl-1,3-benzoxazol-5-yl)formamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(2-butyl-1,3-benzoxazol-5-yl)formamido]-3-phenylpropanoate
• Synonyms: methyl N-[(2-butyl-1,3-benzoxazol-5-yl)carbonyl]-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9558861
• LogD (pH = 7.4): 3.9558876
• Log P: 3.9558876
• Molar Refractivity: 104.9344 cm^3
• Polarizability: 41.67024 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.5
• LOG S: -5.9
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6