4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 198333
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)C)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-11-19(24)29-20-14(2)18(10-9-17(13)20)28-21(25)15(3)23-22(26)27-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,23,26)/t15-/m0/s1
• InChIKey: CLZUDOCSHIPPGG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164254243
• PubChem CID: 5581386

CALCULATED PROPERTIES

• Acid pKa: 12.97509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0106816
• LogD (pH = 7.4): 4.0106807
• Log P: 4.0106816
• Molar Refractivity: 105.5378 cm^3
• Polarizability: 40.77467 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