2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 197877
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: o1c2cc(OC(=O)CCCNC(=O)OC(C)(C)C)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO6/c1-18(2,3)25-17(22)19-10-4-5-15(20)23-13-8-6-12-7-9-16(21)24-14(12)11-13/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)
• InChIKey: NNSLZYQUXDGBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164253787
• PubChem CID: 1801819

CALCULATED PROPERTIES

• Acid pKa: 15.008192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.484262
• LogD (pH = 7.4): 2.484262
• Log P: 2.484262
• Molar Refractivity: 90.3681 cm^3
• Polarizability: 34.977703 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds