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

• ChemBase ID: 181250
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H21NO6/c1-10-8-15(20)24-14-9-12(6-7-13(10)14)23-16(21)11(2)19-17(22)25-18(3,4)5/h6-9,11H,1-5H3,(H,19,22)/t11-/m1/s1
• InChIKey: AQPFJTVMYYRFAH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237160
• PubChem CID: 1755747

CALCULATED PROPERTIES

• Acid pKa: 12.914564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.826747
• LogD (pH = 7.4): 2.8267457
• Log P: 2.826747
• Molar Refractivity: 89.6896 cm^3
• Polarizability: 34.976757 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