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

• ChemBase ID: 197616
• Molecular Formular: C21H26ClNO6S
• Molecular Mass: 455.95224
• Monoisotopic Mass: 455.11693624
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClNO6S/c1-6-12-9-18(24)27-16-11-17(14(22)10-13(12)16)28-19(25)15(7-8-30-5)23-20(26)29-21(2,3)4/h9-11,15H,6-8H2,1-5H3,(H,23,26)/t15-/m0/s1
• InChIKey: FHPIUHSXQFCVEJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253526
• PubChem CID: 1751401

CALCULATED PROPERTIES

• Acid pKa: 12.327842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5267887
• LogD (pH = 7.4): 4.526784
• Log P: 4.5267887
• Molar Refractivity: 116.1841 cm^3
• Polarizability: 45.47248 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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