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

• ChemBase ID: 198074
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27NO7/c1-13(2)20(25-23(28)32-24(3,4)5)22(27)30-15-8-10-17-16-9-7-14(29-6)11-18(16)21(26)31-19(17)12-15/h7-13,20H,1-6H3,(H,25,28)/t20-/m0/s1
• InChIKey: YAHPBMWWRFYGDA-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}-3-methylbutanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164253984
• PubChem CID: 1752380

CALCULATED PROPERTIES

• Acid pKa: 12.86095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.399144
• LogD (pH = 7.4): 4.3991427
• Log P: 4.399144
• Molar Refractivity: 116.2569 cm^3
• Polarizability: 46.694473 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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