4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 181060
• Molecular Formular: C30H26F3NO7
• Molecular Mass: 569.5251496
• Monoisotopic Mass: 569.16613684
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C30H26F3NO7/c1-29(2,3)41-28(37)34-22(16-18-10-6-4-7-11-18)27(36)39-20-14-15-21-23(17-20)40-26(30(31,32)33)25(24(21)35)38-19-12-8-5-9-13-19/h4-15,17,22H,16H2,1-3H3,(H,34,37)/t22-/m0/s1
• InChIKey: OHCCJIFJMAECHV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164236970
• PubChem CID: 1599017

CALCULATED PROPERTIES

• Acid pKa: 12.325431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.427189
• LogD (pH = 7.4): 6.427184
• Log P: 6.427189
• Molar Refractivity: 142.514 cm^3
• Polarizability: 53.968716 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds