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

• ChemBase ID: 197883
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CCC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2CCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6S/c1-6-7-14-12-19(24)28-18-13-15(8-9-16(14)18)27-20(25)17(10-11-30-5)23-21(26)29-22(2,3)4/h8-9,12-13,17H,6-7,10-11H2,1-5H3,(H,23,26)/t17-/m0/s1
• InChIKey: PTECCRZQBLKOLA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253793
• PubChem CID: 1801839

CALCULATED PROPERTIES

• Acid pKa: 12.934728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.367313
• LogD (pH = 7.4): 4.3673115
• Log P: 4.367313
• Molar Refractivity: 115.9803 cm^3
• Polarizability: 45.375572 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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