2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 184086
• Molecular Formular: C26H29NO7S
• Molecular Mass: 499.57596
• Monoisotopic Mass: 499.16647327
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7S/c1-16-23(32-17-9-7-6-8-10-17)22(28)19-12-11-18(15-21(19)31-16)33-24(29)20(13-14-35-5)27-25(30)34-26(2,3)4/h6-12,15,20H,13-14H2,1-5H3,(H,27,30)/t20-/m1/s1
• InChIKey: WNKTXHYBRVZQSC-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164239996
• PubChem CID: 1778823

CALCULATED PROPERTIES

• Acid pKa: 12.811065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8240027
• LogD (pH = 7.4): 4.824001
• Log P: 4.8240027
• Molar Refractivity: 134.2822 cm^3
• Polarizability: 51.868626 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds