3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 183371
• Molecular Formular: C35H26F3NO8
• Molecular Mass: 645.5780496
• Monoisotopic Mass: 645.16105146
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H26F3NO8/c36-35(37,38)32-30(23-11-14-27-29(18-23)44-16-15-43-27)31(40)25-13-12-24(19-28(25)47-32)46-33(41)26(17-21-7-3-1-4-8-21)39-34(42)45-20-22-9-5-2-6-10-22/h1-14,18-19,26H,15-17,20H2,(H,39,42)/t26-/m0/s1
• InChIKey: SNZNSNULJBXKRP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164239281
• PubChem CID: 7567171

CALCULATED PROPERTIES

• Acid pKa: 12.382975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.7218943
• LogD (pH = 7.4): 6.7218904
• Log P: 6.7218943
• Molar Refractivity: 162.5032 cm^3
• Polarizability: 61.712215 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds