8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 196854
• Molecular Formular: C25H21NO7
• Molecular Mass: 447.43674
• Monoisotopic Mass: 447.13180202
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H21NO7/c1-15(26-25(29)31-14-16-6-4-3-5-7-16)23(27)32-18-9-11-20-19-10-8-17(30-2)12-21(19)24(28)33-22(20)13-18/h3-13,15H,14H2,1-2H3,(H,26,29)/t15-/m0/s1
• InChIKey: MJJJGMZFHIHSOI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164252764
• PubChem CID: 1749775

CALCULATED PROPERTIES

• Acid pKa: 12.763626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1821623
• LogD (pH = 7.4): 4.182161
• Log P: 4.1821623
• Molar Refractivity: 118.0683 cm^3
• Polarizability: 47.070934 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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