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

• ChemBase ID: 196007
• Molecular Formular: C20H24ClNO6
• Molecular Mass: 409.86066
• Monoisotopic Mass: 409.12921517
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H24ClNO6/c1-6-7-12-8-17(23)26-15-10-16(14(21)9-13(12)15)27-18(24)11(2)22-19(25)28-20(3,4)5/h8-11H,6-7H2,1-5H3,(H,22,25)/t11-/m0/s1
• InChIKey: QMFFVRWGLZQVNU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251917
• PubChem CID: 5581122

CALCULATED PROPERTIES

• Acid pKa: 12.2016115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.319929
• LogD (pH = 7.4): 4.319923
• Log P: 4.319929
• Molar Refractivity: 103.6964 cm^3
• Polarizability: 40.57746 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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