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

• ChemBase ID: 58698
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: n1ccc(cc1)CCSCC(N)C(=O)O
• Canonical SMILES: NC(C(=O)O)CSCCc1ccncc1
• InChI: InChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-3-8-1-4-12-5-2-8/h1-2,4-5,9H,3,6-7,11H2,(H,13,14)
• InChIKey: OBAZTSDKFIRVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-amino-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• Synonyms: S-(2-Pyridin-4-ylethyl)cysteine

Database IDs

• CAS Number: 28809-04-3
• MDL Number: MFCD00038044
• PubChem SID: 162063461
• PubChem CID: 100063

CALCULATED PROPERTIES

• Acid pKa: 2.0239222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0228343
• LogD (pH = 7.4): -1.7258682
• Log P: -1.7309518
• Molar Refractivity: 60.1345 cm^3
• Polarizability: 23.668537 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false