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

• ChemBase ID: 38860
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: [C@H](CSCCc1ccncc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSCCc1ccncc1
• InChI: InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-12(13(18)19)10-22-9-6-11-4-7-16-8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: VVTDUMYLIKYKGJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• Synonyms: Boc-S-[2-(4-pyridyl)ethyl]-L-cysteine

Database IDs

• MDL Number: MFCD02682562
• PubChem SID: 161002167
• PubChem CID: 46737355

CALCULATED PROPERTIES

• Acid pKa: 3.7645144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6759364
• LogD (pH = 7.4): -0.7772722
• Log P: 0.8324943
• Molar Refractivity: 85.0075 cm^3
• Polarizability: 33.289608 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