(2R)-2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid

• ChemBase ID: 129346
• Molecular Formular: C5H12N2O2S
• Molecular Mass: 164.22598
• Monoisotopic Mass: 164.06194863
• SMILES: OC(=O)[C@@H](N)CSCCN
• Canonical SMILES: N[C@H](C(=O)O)CSCCN
• InChI: InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
• InChIKey: GHSJKUNUIHUPDF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: aminoethylcysteine
• Synonyms: thialysine; L-3-[(2-aminoethyl)thio]alanine; L-4-thialysine; thiosine; S-Aminoethyl-L-cysteine

Database IDs

• CAS Number: 2936-69-8
• PubChem SID: 162223640
• PubChem CID: 99558
• CHEBI ID: 497734
• CHEMBL: 397565
• Chemspider ID: 89945
• Wikipedia Title: S-Aminoethyl-L-cysteine

CALCULATED PROPERTIES

• Acid pKa: 2.515464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.3748903
• LogD (pH = 7.4): -5.08632
• Log P: -3.805807
• Molar Refractivity: 41.0276 cm^3
• Polarizability: 16.600883 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true