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

• ChemBase ID: 196728
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-4-8-19(25-24(28)29-14-17-9-6-5-7-10-17)23(27)30-20-12-11-18-15(2)13-21(26)31-22(18)16(20)3/h5-7,9-13,19H,4,8,14H2,1-3H3,(H,25,28)
• InChIKey: MVGFHDCGCNNBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252638
• PubChem CID: 3562533

CALCULATED PROPERTIES

• Acid pKa: 13.057103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9777727
• LogD (pH = 7.4): 4.977772
• Log P: 4.9777727
• Molar Refractivity: 114.6628 cm^3
• Polarizability: 44.447586 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds