3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 198969
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C28H31NO6/c1-17(2)13-22(29-28(32)33-16-19-9-5-4-6-10-19)27(31)35-24-15-18(3)14-23-25(24)20-11-7-8-12-21(20)26(30)34-23/h4-6,9-10,14-15,17,22H,7-8,11-13,16H2,1-3H3,(H,29,32)/t22-/m0/s1
• InChIKey: LSITZVLLHUFTEJ-QFIPXVFZSA-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}-4-methylpentanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164254879
• PubChem CID: 1803391

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.0857534
• Log P: 6.085754
• Molar Refractivity: 130.9683 cm^3
• Polarizability: 51.07618 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 13.160643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.085754

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds