3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 195978
• Molecular Formular: C29H35NO6
• Molecular Mass: 493.5913
• Monoisotopic Mass: 493.24643785
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)Cc1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H35NO6/c1-8-17(2)24(30-28(33)36-29(5,6)7)27(32)34-23-15-14-21-18(3)22(16-20-12-10-9-11-13-20)26(31)35-25(21)19(23)4/h9-15,17,24H,8,16H2,1-7H3,(H,30,33)/t17-,24+/m1/s1
• InChIKey: LTJQMRYNQCFUKO-OSPHWJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164251888
• PubChem CID: 1799802

CALCULATED PROPERTIES

• Acid pKa: 13.065539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6461554
• LogD (pH = 7.4): 6.6461544
• Log P: 6.6461554
• Molar Refractivity: 137.3805 cm^3
• Polarizability: 53.644062 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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