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

• ChemBase ID: 198033
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-14-19(29-22(27)15(2)25-23(28)31-24(3,4)5)12-11-17-18(13-20(26)30-21(14)17)16-9-7-6-8-10-16/h6-13,15H,1-5H3,(H,25,28)/t15-/m0/s1
• InChIKey: GSDIFODGDYQNDM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253943
• PubChem CID: 1752259

CALCULATED PROPERTIES

• Acid pKa: 12.860422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4739723
• LogD (pH = 7.4): 4.473971
• Log P: 4.4739723
• Molar Refractivity: 124.0015 cm^3
• Polarizability: 44.44278 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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