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

• ChemBase ID: 197607
• Molecular Formular: C21H26ClNO6
• Molecular Mass: 423.88724
• Monoisotopic Mass: 423.14486524
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H26ClNO6/c1-6-7-8-13-9-18(24)27-16-11-17(15(22)10-14(13)16)28-19(25)12(2)23-20(26)29-21(3,4)5/h9-12H,6-8H2,1-5H3,(H,23,26)/t12-/m0/s1
• InChIKey: LZXDHGMUEMCYDM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253517
• PubChem CID: 5571569

CALCULATED PROPERTIES

• Acid pKa: 12.201609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7644978
• LogD (pH = 7.4): 4.7644916
• Log P: 4.7644978
• Molar Refractivity: 108.2974 cm^3
• Polarizability: 42.40741 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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