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

• ChemBase ID: 102217
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: Cl.NCCSC[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CSCCN.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1
• InChIKey: CVHKULVNPGAEQM-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid hydrochloride
• IUPAC Traditional name: aminoethylcysteine hydrochloride
• Synonyms: L-4-Thialysine hydrochloride; S-(2-Aminoethyl)-L-cysteine hydrochloride; Thialsine; S-2-AMINOETHYL-L-CYSTEINE HYDROCHLORIDE

Database IDs

• CAS Number: 4099-35-8
• EC Number: 223-862-1
• MDL Number: MFCD00036385
• Beilstein Number: 3697262
• PubChem SID: 162088482; 24890680
• PubChem CID: 16218879

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

PROPERTIES

Physical Property

• Melting Point: 195-205°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: HA1690000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (TLC)

DETAILS

MP Biomedicals - 02100616

Hydrochloride
Crystalline
Can be used with trypsin to break peptides at -SH groups.

REFERENCES

• Work, E., Biochem. and Biophys. Acta , 62 : 173-4, (1962).