3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 196520
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-13-23(34-25(30)16-29-28(32)33-17-21-11-7-4-8-12-21)26-19(2)22(27(31)35-24(26)14-18)15-20-9-5-3-6-10-20/h3-14H,15-17H2,1-2H3,(H,29,32)
• InChIKey: ZCMRPGKTVKIIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164252430
• PubChem CID: 1801069

CALCULATED PROPERTIES

• Acid pKa: 13.013199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4158406
• LogD (pH = 7.4): 5.4158397
• Log P: 5.4158406
• Molar Refractivity: 130.097 cm^3
• Polarizability: 50.343353 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds