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

• ChemBase ID: 196467
• Molecular Formular: C26H29NO6S
• Molecular Mass: 483.57656
• Monoisotopic Mass: 483.17155865
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6S/c1-4-8-19-15-23(28)33-24-17(2)22(12-11-20(19)24)32-25(29)21(13-14-34-3)27-26(30)31-16-18-9-6-5-7-10-18/h5-7,9-12,15,21H,4,8,13-14,16H2,1-3H3,(H,27,30)/t21-/m0/s1
• InChIKey: IRTVGGBKYUHXTL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164252377
• PubChem CID: 16398786

CALCULATED PROPERTIES

• Acid pKa: 12.980216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5512476
• LogD (pH = 7.4): 5.5512466
• Log P: 5.5512476
• Molar Refractivity: 131.8285 cm^3
• Polarizability: 51.186802 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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