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

• ChemBase ID: 195549
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)CCCC3
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H33NO6/c1-7-14(2)20(26-24(29)32-25(4,5)6)23(28)30-19-13-12-17-16-10-8-9-11-18(16)22(27)31-21(17)15(19)3/h12-14,20H,7-11H2,1-6H3,(H,26,29)/t14-,20+/m1/s1
• InChIKey: VHZYQIJYCPREIK-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251459
• PubChem CID: 1749179

CALCULATED PROPERTIES

• Acid pKa: 13.0035305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.493194
• LogD (pH = 7.4): 5.493193
• Log P: 5.493194
• Molar Refractivity: 120.0843 cm^3
• Polarizability: 47.024994 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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