4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 199355
• Molecular Formular: C28H34N2O6
• Molecular Mass: 494.57936
• Monoisotopic Mass: 494.24168682
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)c(c2)CCC)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C28H34N2O6/c1-7-10-18-14-19-24(34-16-20(25(19)31)21-11-8-9-12-29-21)15-23(18)35-26(32)22(13-17(2)3)30-27(33)36-28(4,5)6/h8-9,11-12,14-17,22H,7,10,13H2,1-6H3,(H,30,33)/t22-/m1/s1
• InChIKey: WJPJWOPXCMNKNA-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164255265
• PubChem CID: 1755130

CALCULATED PROPERTIES

• Acid pKa: 13.006769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.905353
• LogD (pH = 7.4): 5.9063935
• Log P: 5.906408
• Molar Refractivity: 134.9871 cm^3
• Polarizability: 52.736416 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds