3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 185183
• Molecular Formular: C27H29NO8
• Molecular Mass: 495.52106
• Monoisotopic Mass: 495.18931689
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C27H29NO8/c1-15(28-26(31)36-27(3,4)5)25(30)35-18-8-9-19-21(14-18)34-16(2)23(24(19)29)17-7-10-20-22(13-17)33-12-6-11-32-20/h7-10,13-15H,6,11-12H2,1-5H3,(H,28,31)/t15-/m1/s1
• InChIKey: VSJKEXXDZDKRIB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164241093
• PubChem CID: 1556859

CALCULATED PROPERTIES

• Acid pKa: 12.770089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8567262
• LogD (pH = 7.4): 3.8567245
• Log P: 3.8567262
• Molar Refractivity: 131.2411 cm^3
• Polarizability: 50.689457 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds