6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 198168
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C
• InChI: InChI=1S/C19H22ClNO6/c1-9-10(2)16(22)25-14-8-15(13(20)7-12(9)14)26-17(23)11(3)21-18(24)27-19(4,5)6/h7-8,11H,1-6H3,(H,21,24)/t11-/m0/s1
• InChIKey: IOCSWEXUJAAYME-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164254078
• PubChem CID: 5571744

CALCULATED PROPERTIES

• Log P: 3.826342
• Molar Refractivity: 98.8515 cm^3
• Polarizability: 38.748737 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.200967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.826342
• LogD (pH = 7.4): 3.8263361

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds