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

• ChemBase ID: 185228
• Molecular Formular: C28H25NO7S
• Molecular Mass: 519.5656
• Monoisotopic Mass: 519.13517315
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7S/c1-37-15-14-23(29-28(32)34-17-19-8-4-2-5-9-19)27(31)36-21-12-13-22-24(16-21)33-18-25(26(22)30)35-20-10-6-3-7-11-20/h2-13,16,18,23H,14-15,17H2,1H3,(H,29,32)/t23-/m1/s1
• InChIKey: OELXIHRJBURXBD-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241138
• PubChem CID: 16396221

CALCULATED PROPERTIES

• Acid pKa: 12.737038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2924433
• LogD (pH = 7.4): 5.2924414
• Log P: 5.2924433
• Molar Refractivity: 139.2701 cm^3
• Polarizability: 54.07952 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds