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

• ChemBase ID: 184358
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)C(C)C
• InChI: InChI=1S/C23H25NO6/c1-13(2)19(24-22(27)30-23(3,4)5)21(26)28-14-10-11-16-15-8-6-7-9-17(15)20(25)29-18(16)12-14/h6-13,19H,1-5H3,(H,24,27)/t19-/m1/s1
• InChIKey: LHMXGOVSWXBCQC-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240268
• PubChem CID: 1779180

CALCULATED PROPERTIES

• Acid pKa: 12.922014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5568156
• LogD (pH = 7.4): 4.556814
• Log P: 4.5568156
• Molar Refractivity: 109.7937 cm^3
• Polarizability: 44.168148 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds