8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 198295
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C25H29NO7/c1-14(2)11-20(26-24(29)33-25(3,4)5)23(28)31-16-8-10-18-17-9-7-15(30-6)12-19(17)22(27)32-21(18)13-16/h7-10,12-14,20H,11H2,1-6H3,(H,26,29)/t20-/m0/s1
• InChIKey: BVDWWLHWZWSCKF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164254205
• PubChem CID: 1802036

CALCULATED PROPERTIES

• Acid pKa: 12.9318695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.765759
• LogD (pH = 7.4): 4.765758
• Log P: 4.765759
• Molar Refractivity: 120.9349 cm^3
• Polarizability: 48.532684 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds