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

• ChemBase ID: 196775
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CC)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-6-14(20-18(23)26-19(3,4)5)17(22)24-12-7-8-13-11(2)9-16(21)25-15(13)10-12/h7-10,14H,6H2,1-5H3,(H,20,23)
• InChIKey: LICGKAHCQUAHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252685
• PubChem CID: 4267725

CALCULATED PROPERTIES

• Acid pKa: 12.958357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3492694
• LogD (pH = 7.4): 3.3492682
• Log P: 3.3492694
• Molar Refractivity: 94.2136 cm^3
• Polarizability: 36.80861 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