3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196212
• Molecular Formular: C31H29NO6
• Molecular Mass: 511.56506
• Monoisotopic Mass: 511.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H29NO6/c1-20-16-26-28(23-14-8-9-15-24(23)29(33)37-26)27(17-20)38-30(34)25(18-21-10-4-2-5-11-21)32-31(35)36-19-22-12-6-3-7-13-22/h2-7,10-13,16-17,25H,8-9,14-15,18-19H2,1H3,(H,32,35)/t25-/m0/s1
• InChIKey: SMILHQRXGBFUKB-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164252122
• PubChem CID: 1800325

CALCULATED PROPERTIES

• Acid pKa: 13.108636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4879704
• LogD (pH = 7.4): 6.4879694
• Log P: 6.4879704
• Molar Refractivity: 141.9137 cm^3
• Polarizability: 55.137913 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