6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196595
• Molecular Formular: C22H28ClNO6
• Molecular Mass: 437.91382
• Monoisotopic Mass: 437.1605153
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H28ClNO6/c1-7-13-9-19(25)28-17-11-18(15(23)10-14(13)17)29-20(26)16(8-12(2)3)24-21(27)30-22(4,5)6/h9-12,16H,7-8H2,1-6H3,(H,24,27)/t16-/m0/s1
• InChIKey: PADFKGPTMQWRAX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252505
• PubChem CID: 1749210

CALCULATED PROPERTIES

• Acid pKa: 12.38017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1294703
• LogD (pH = 7.4): 5.1294665
• Log P: 5.1294703
• Molar Refractivity: 112.769 cm^3
• Polarizability: 44.238544 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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