3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 195951
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCC)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-4-11-26(32-31(35)36-19-23-14-9-6-10-15-23)30(34)37-27-17-16-24-20(2)25(18-22-12-7-5-8-13-22)29(33)38-28(24)21(27)3/h5-10,12-17,26H,4,11,18-19H2,1-3H3,(H,32,35)
• InChIKey: IHBVECIROPITRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164251861
• PubChem CID: 3754136

CALCULATED PROPERTIES

• Acid pKa: 12.996484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.951696
• LogD (pH = 7.4): 6.951695
• Log P: 6.951696
• Molar Refractivity: 143.7159 cm^3
• Polarizability: 55.864758 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds