4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197619
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6S/c1-7-14-12-18(24)28-19-13(2)17(9-8-15(14)19)27-20(25)16(10-11-30-6)23-21(26)29-22(3,4)5/h8-9,12,16H,7,10-11H2,1-6H3,(H,23,26)/t16-/m0/s1
• InChIKey: ASFBJIVCLCPMCQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253529
• PubChem CID: 1751405

CALCULATED PROPERTIES

• Acid pKa: 13.016851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4361653
• LogD (pH = 7.4): 4.4361644
• Log P: 4.4361653
• Molar Refractivity: 116.4205 cm^3
• Polarizability: 45.30271 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