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

• ChemBase ID: 183145
• Molecular Formular: C35H29NO8
• Molecular Mass: 591.60666
• Monoisotopic Mass: 591.18931689
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H29NO8/c1-22-32(25-12-15-29-31(19-25)41-17-16-40-29)33(37)27-14-13-26(20-30(27)43-22)44-34(38)28(18-23-8-4-2-5-9-23)36-35(39)42-21-24-10-6-3-7-11-24/h2-15,19-20,28H,16-18,21H2,1H3,(H,36,39)
• InChIKey: ABYCMKKPIMVSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239055
• PubChem CID: 3797263

CALCULATED PROPERTIES

• Acid pKa: 12.869659
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.123606
• LogD (pH = 7.4): 6.123605
• Log P: 6.123606
• Molar Refractivity: 161.8017 cm^3
• Polarizability: 62.460934 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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