6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 195406
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C)OCc1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-14-20(12-11-18-17-9-6-10-19(17)23(27)31-21(14)18)30-22(26)15(2)25-24(28)29-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3,(H,25,28)/t15-/m0/s1
• InChIKey: VLJBHANQBUDBHB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251316
• PubChem CID: 5571320

CALCULATED PROPERTIES

• Acid pKa: 12.858582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.387075
• LogD (pH = 7.4): 4.3870735
• Log P: 4.387075
• Molar Refractivity: 112.6937 cm^3
• Polarizability: 43.725605 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