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

• ChemBase ID: 25201
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: C(=O)(C(N)CSCCc1ncccc1)O
• Canonical SMILES: OC(=O)C(CSCCc1ccccn1)N
• InChI: InChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)
• InChIKey: LZHOUAHZPZIFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[2-(pyridin-2-yl)ethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-amino-3-{[2-(pyridin-2-yl)ethyl]sulfanyl}propanoic acid
• Synonyms: 2-Amino-3-[(2-pyridin-2-ylethyl)thio]-propanoic acid

Database IDs

• MDL Number: MFCD01593678
• PubChem SID: 160988508
• PubChem CID: 294590

CALCULATED PROPERTIES

• Acid pKa: 1.9702995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9557217
• LogD (pH = 7.4): -1.6956729
• Log P: -1.6985359
• Molar Refractivity: 59.5567 cm^3
• Polarizability: 23.670427 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