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

• ChemBase ID: 197213
• Molecular Formular: C26H31NO7
• Molecular Mass: 469.52684
• Monoisotopic Mass: 469.21005234
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)ccc(c3)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H31NO7/c1-8-14(2)21(27-25(30)34-26(4,5)6)24(29)32-20-12-11-18-17-10-9-16(31-7)13-19(17)23(28)33-22(18)15(20)3/h9-14,21H,8H2,1-7H3,(H,27,30)/t14-,21+/m1/s1
• InChIKey: ZITYTRBUWDXMEU-SZNDQCEHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253123
• PubChem CID: 1750641

CALCULATED PROPERTIES

• Acid pKa: 12.994097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3571343
• LogD (pH = 7.4): 5.3571334
• Log P: 5.3571343
• Molar Refractivity: 125.8991 cm^3
• Polarizability: 50.297153 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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