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

• ChemBase ID: 198338
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: C(=O)(NC(C(=O)Oc1cc2oc(=O)ccc2cc1)CCC)OC(C)(C)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-14(20-18(23)26-19(2,3)4)17(22)24-13-9-7-12-8-10-16(21)25-15(12)11-13/h7-11,14H,5-6H2,1-4H3,(H,20,23)
• InChIKey: FOQYHKPZGKUBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254248
• PubChem CID: 3836000

CALCULATED PROPERTIES

• Acid pKa: 12.962225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4944434
• LogD (pH = 7.4): 3.4944425
• Log P: 3.4944434
• Molar Refractivity: 94.5326 cm^3
• Polarizability: 36.809406 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