3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197374
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6S/c1-12-10-16-18(13(2)14(3)19(24)27-16)17(11-12)28-20(25)15(8-9-30-7)23-21(26)29-22(4,5)6/h10-11,15H,8-9H2,1-7H3,(H,23,26)/t15-/m0/s1
• InChIKey: WRWYNDZUHWTZCB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253284
• PubChem CID: 1750983

CALCULATED PROPERTIES

• Acid pKa: 13.127713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3871474
• LogD (pH = 7.4): 4.3871465
• Log P: 4.3871474
• Molar Refractivity: 116.1766 cm^3
• Polarizability: 45.302658 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