4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196914
• Molecular Formular: C31H29NO6
• Molecular Mass: 511.56506
• Monoisotopic Mass: 511.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H29NO6/c1-20-27(17-16-24-23-14-8-9-15-25(23)29(33)38-28(20)24)37-30(34)26(18-21-10-4-2-5-11-21)32-31(35)36-19-22-12-6-3-7-13-22/h2-7,10-13,16-17,26H,8-9,14-15,18-19H2,1H3,(H,32,35)/t26-/m0/s1
• InChIKey: GRBSBCGMKRRPST-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164252824
• PubChem CID: 1749908

CALCULATED PROPERTIES

• Acid pKa: 12.947894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.48797
• LogD (pH = 7.4): 6.487969
• Log P: 6.4879704
• Molar Refractivity: 141.9137 cm^3
• Polarizability: 55.13784 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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