8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 197727
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCC)cc3)ccc(c2)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27NO7/c1-6-7-19(25-23(28)32-24(2,3)4)22(27)30-15-9-11-17-16-10-8-14(29-5)12-18(16)21(26)31-20(17)13-15/h8-13,19H,6-7H2,1-5H3,(H,25,28)
• InChIKey: LZOBUMPQZZLGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164253637
• PubChem CID: 3750624

CALCULATED PROPERTIES

• Acid pKa: 12.878107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.47874
• LogD (pH = 7.4): 4.478739
• Log P: 4.47874
• Molar Refractivity: 116.3863 cm^3
• Polarizability: 46.694473 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds