3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195473
• Molecular Formular: C27H30ClNO6S
• Molecular Mass: 532.0482
• Monoisotopic Mass: 531.14823637
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30ClNO6S/c1-16-18-14-20(28)23(15-22(18)33-24(30)19(16)13-17-9-7-6-8-10-17)34-25(31)21(11-12-36-5)29-26(32)35-27(2,3)4/h6-10,14-15,21H,11-13H2,1-5H3,(H,29,32)/t21-/m0/s1
• InChIKey: TZGYMZUUEWAMFH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251383
• PubChem CID: 1749040

CALCULATED PROPERTIES

• Acid pKa: 12.326667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0561433
• LogD (pH = 7.4): 6.0561385
• Log P: 6.0561433
• Molar Refractivity: 140.6362 cm^3
• Polarizability: 55.012814 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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