3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 195795
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CC)Cc1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-25(30-29(33)34-18-21-12-8-5-9-13-21)28(32)35-22-14-15-23-19(2)24(27(31)36-26(23)17-22)16-20-10-6-4-7-11-20/h4-15,17,25H,3,16,18H2,1-2H3,(H,30,33)
• InChIKey: DDMWXAQSAJWVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251705
• PubChem CID: 4420360

CALCULATED PROPERTIES

• Acid pKa: 12.864164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9937057
• LogD (pH = 7.4): 5.993705
• Log P: 5.9937057
• Molar Refractivity: 134.0737 cm^3
• Polarizability: 52.2578 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds