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

• ChemBase ID: 195758
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-13-10-17(22)26-16-11-14(8-9-15(13)16)25-18(23)12(2)21-19(24)27-20(3,4)5/h8-12H,6-7H2,1-5H3,(H,21,24)/t12-/m0/s1
• InChIKey: FJGHLAJVQQLQAS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251668
• PubChem CID: 1799312

CALCULATED PROPERTIES

• Acid pKa: 12.847824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7158842
• LogD (pH = 7.4): 3.715883
• Log P: 3.7158842
• Molar Refractivity: 98.8916 cm^3
• Polarizability: 38.641525 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