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

• ChemBase ID: 184574
• Molecular Formular: C22H29NO6S
• Molecular Mass: 435.53376
• Monoisotopic Mass: 435.17155865
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)CC
• Canonical SMILES: CSCC[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1CC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6S/c1-7-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16(8-9-30-6)23-21(26)29-22(3,4)5/h10-12,16H,7-9H2,1-6H3,(H,23,26)/t16-/m1/s1
• InChIKey: HUBQJDDUQVIDDL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240484
• PubChem CID: 1555530

CALCULATED PROPERTIES

• Acid pKa: 13.115312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4361653
• LogD (pH = 7.4): 4.436165
• Log P: 4.4361653
• Molar Refractivity: 116.4205 cm^3
• Polarizability: 45.300606 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds