6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 198134
• Molecular Formular: C28H24ClNO6S
• Molecular Mass: 538.01126
• Monoisotopic Mass: 537.10128617
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)c(c2)Cl)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H24ClNO6S/c1-37-13-12-23(30-28(33)34-17-18-8-4-2-5-9-18)27(32)36-25-16-24-21(14-22(25)29)20(15-26(31)35-24)19-10-6-3-7-11-19/h2-11,14-16,23H,12-13,17H2,1H3,(H,30,33)/t23-/m0/s1
• InChIKey: QYNMVMLQGVLAJN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164254044
• PubChem CID: 1752510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8865376
• LogD (pH = 7.4): 5.8865323
• Log P: 5.8865376
• Molar Refractivity: 151.6608 cm^3
• Polarizability: 55.378628 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 12.267882

PROPERTIES

Product Information

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