(2S)-2-amino-3-[(2-cyanoethyl)sulfanyl]propanoic acid

• ChemBase ID: 165089
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: N#CCCSC[C@@H](N)C(=O)O
• Canonical SMILES: N#CCCSC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m1/s1
• InChIKey: AIFKTVSJRSBYCY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(2-cyanoethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(2-cyanoethyl)sulfanyl]propanoic acid
• Synonyms: 2-Amino-3-(2-cyano-ethylsulfanyl)-propionic Acid; S-Cyanoethyl-L-cysteine

Database IDs

• CAS Number: 3958-13-2
• PubChem SID: 162259222
• PubChem CID: 29976495

CALCULATED PROPERTIES

• Acid pKa: 0.8888984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7366316
• LogD (pH = 7.4): -2.7439163
• Log P: -2.7365866
• Molar Refractivity: 42.6871 cm^3
• Polarizability: 16.790792 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• Apperance: White Solid
• Melting Point: 174-178°C