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

• ChemBase ID: 195830
• Molecular Formular: C27H31NO6S
• Molecular Mass: 497.60314
• Monoisotopic Mass: 497.18720872
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6S/c1-17-20-12-11-19(16-23(20)33-24(29)21(17)15-18-9-7-6-8-10-18)32-25(30)22(13-14-35-5)28-26(31)34-27(2,3)4/h6-12,16,22H,13-15H2,1-5H3,(H,28,31)/t22-/m0/s1
• InChIKey: UCCAZCCUFHIHGU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251740
• PubChem CID: 1799487

CALCULATED PROPERTIES

• Acid pKa: 12.933508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4520984
• LogD (pH = 7.4): 5.4520974
• Log P: 5.4520984
• Molar Refractivity: 135.8314 cm^3
• Polarizability: 53.102226 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