2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid

• ChemBase ID: 38859
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: C(C(SCCc1ccncc1)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(C(SCCc1ccncc1)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-16(2,3)23-15(22)19-13(14(20)21)17(4,5)24-11-8-12-6-9-18-10-7-12/h6-7,9-10,13H,8,11H2,1-5H3,(H,19,22)(H,20,21)
• InChIKey: RCRDVXUYLINCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• Synonyms: Boc-S-[2-(4-pyridyl)ethyl]-DL-penicillamine

Database IDs

• MDL Number: MFCD02682564
• PubChem SID: 161002166
• PubChem CID: 46737354

CALCULATED PROPERTIES

• Acid pKa: 3.8587065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3410896
• LogD (pH = 7.4): -0.11596282
• Log P: 1.4978983
• Molar Refractivity: 94.0089 cm^3
• Polarizability: 36.958405 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false