6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197438
• Molecular Formular: C21H26ClNO6S
• Molecular Mass: 455.95224
• Monoisotopic Mass: 455.11693624
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)c(c2)Cl)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClNO6S/c1-11-12(2)18(24)27-16-10-17(14(22)9-13(11)16)28-19(25)15(7-8-30-6)23-20(26)29-21(3,4)5/h9-10,15H,7-8H2,1-6H3,(H,23,26)/t15-/m0/s1
• InChIKey: OVGAPXBTBFJVFH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253348
• PubChem CID: 1751103

CALCULATED PROPERTIES

• Acid pKa: 12.327195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4777703
• LogD (pH = 7.4): 4.477766
• Log P: 4.4777703
• Molar Refractivity: 115.9402 cm^3
• Polarizability: 45.472378 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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