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

• ChemBase ID: 196417
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: C(=O)(NC(C(=O)Oc1cc2oc(=O)ccc2cc1)CC)OC(C)(C)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO6/c1-5-13(19-17(22)25-18(2,3)4)16(21)23-12-8-6-11-7-9-15(20)24-14(11)10-12/h6-10,13H,5H2,1-4H3,(H,19,22)
• InChIKey: IHCJIEZGGWRIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252327
• PubChem CID: 4313229

CALCULATED PROPERTIES

• Acid pKa: 12.900779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0498748
• LogD (pH = 7.4): 3.0498736
• Log P: 3.0498748
• Molar Refractivity: 89.9316 cm^3
• Polarizability: 34.97755 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