8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197339
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7/c1-16(2)24(28-27(31)33-15-17-7-5-4-6-8-17)26(30)34-19-10-12-21-20-11-9-18(32-3)13-22(20)25(29)35-23(21)14-19/h4-14,16,24H,15H2,1-3H3,(H,28,31)/t24-/m0/s1
• InChIKey: LSVNYLMOSDFCJN-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164253249
• PubChem CID: 1750917

CALCULATED PROPERTIES

• Acid pKa: 12.8379135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.069658
• LogD (pH = 7.4): 5.0696564
• Log P: 5.069658
• Molar Refractivity: 127.0639 cm^3
• Polarizability: 50.749687 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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