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

• ChemBase ID: 132102
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: CC(C)(C(C(=O)O)N)SCCc1ccncc1
• Canonical SMILES: NC(C(SCCc1ccncc1)(C)C)C(=O)O
• InChI: InChI=1S/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,5,8,13H2,1-2H3,(H,15,16)
• InChIKey: FTTQQYAWBJGECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• IUPAC Traditional name: 2-amino-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• Synonyms: 4-PEP; S-[2-(4-Pyridyl)ethyl]-DL-penicillamine

Database IDs

• CAS Number: 39555-40-3
• EC Number: 254-504-2
• MDL Number: MFCD00042790
• PubChem SID: 162226379
• PubChem CID: 294593

CALCULATED PROPERTIES

• Acid pKa: 2.1731544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3776472
• LogD (pH = 7.4): -1.0786157
• Log P: -1.0850093
• Molar Refractivity: 69.1359 cm^3
• Polarizability: 27.345894 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Classification: Rare Derivatives of Natural Compounds