(2R)-2-amino-3-(ethylsulfanyl)propanoic acid

• ChemBase ID: 102438
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: CCSC[C@H](N)C(=O)O
• Canonical SMILES: CCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChIKey: ULXKXLZEOGLCRJ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(ethylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(ethylsulfanyl)propanoic acid
• Synonyms: S-Ethyl-L-cysteine; S-ETHYL-L-CYSTEINE

Database IDs

• CAS Number: 2629-59-6
• EC Number: 220-106-2
• MDL Number: MFCD00020387
• PubChem SID: 162088107; 24894439
• PubChem CID: 92185

CALCULATED PROPERTIES

• Acid pKa: 2.538969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.15146
• LogD (pH = 7.4): -2.15834
• Log P: -2.1513925
• Molar Refractivity: 37.6724 cm^3
• Polarizability: 15.070974 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter