(2R)-2-amino-4-(ethylsulfanyl)butanoic acid

• ChemBase ID: 108264
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: CCSCC[C@@H](N)C(=O)O
• Canonical SMILES: CCSCC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
• InChIKey: GGLZPLKKBSSKCX-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(ethylsulfanyl)butanoic acid
• IUPAC Traditional name: homocysteine, S-ethyl-
• Synonyms: D-2-Amino-4-(ethylthio)butyric acid; D-Ethionine; NSC 97927; D-ETHIONINE; D-2-氨基-4-(乙硫基)丁酸; D-乙硫氨基酪酸

Database IDs

• CAS Number: 535-32-0
• EC Number: 208-612-1
• MDL Number: MFCD00063101
• PubChem SID: 24853119; 162090140
• PubChem CID: 92124

CALCULATED PROPERTIES

• Acid pKa: 2.6062443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.936398
• LogD (pH = 7.4): -1.9391353
• Log P: -1.9361717
• Molar Refractivity: 42.3838 cm^3
• Polarizability: 16.90167 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >268°C (dec.); 278 °C (dec.)(lit.)
• Optical Rotation: [α]22/D -21°, c = 1 in 1 M HCl

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: ES6825100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5SCH2CH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 05206721

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 219320

Packaging
1 g in glass bottle

Toronto Research Chemicals - E890425

An Amino Acid derivative.