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

• ChemBase ID: 195874
• Molecular Formular: C22H28ClNO6S
• Molecular Mass: 469.97882
• Monoisotopic Mass: 469.1325863
• SMILES: c12c(c(cc(=O)o1)CCC)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)CCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H28ClNO6S/c1-6-7-13-10-19(25)28-17-12-18(15(23)11-14(13)17)29-20(26)16(8-9-31-5)24-21(27)30-22(2,3)4/h10-12,16H,6-9H2,1-5H3,(H,24,27)/t16-/m0/s1
• InChIKey: MMRLDKZTTIAAKW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251784
• PubChem CID: 1799561

CALCULATED PROPERTIES

• Polarizability: 47.30368 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 12.327774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9713573
• LogD (pH = 7.4): 4.971353
• Log P: 4.9713573
• Molar Refractivity: 120.7851 cm^3

PROPERTIES

Product Information

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