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

• ChemBase ID: 182228
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C21H21NO6/c1-12(22-20(25)28-21(2,3)4)18(23)26-13-9-10-15-14-7-5-6-8-16(14)19(24)27-17(15)11-13/h5-12H,1-4H3,(H,22,25)/t12-/m1/s1
• InChIKey: DIZCKQLTQLNVOH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238138
• PubChem CID: 7075422

CALCULATED PROPERTIES

• Acid pKa: 12.841388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.66932
• LogD (pH = 7.4): 3.669319
• Log P: 3.66932
• Molar Refractivity: 100.7981 cm^3
• Polarizability: 40.490005 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds