2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

• ChemBase ID: 105619
• Molecular Formular: C6H12N2O4S2
• Molecular Mass: 240.30048
• Monoisotopic Mass: 240.02384887
• SMILES: NC(CSSCC(N)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)CSSCC(C(=O)O)N
• InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
• InChIKey: LEVWYRKDKASIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
• IUPAC Traditional name: cystine
• Synonyms: (±)-3,3′-Dithiobis(2-aminopropionicacid); DL-Cystine; Cystine; DL-CYSTINE; 3,3'-Disulfanediylbis(2-aminopropanoic acid)

Database IDs

• CAS Number: 56-89-3; 923-32-0
• EC Number: 213-094-5
• MDL Number: MFCD00084652
• Beilstein Number: 1728095
• PubChem SID: 24893084; 24858239; 162092816
• PubChem CID: 595; 67678
• CHEBI ID: 35492
• CHEMBL: 366563
• Chemspider ID: 575
• KEGG ID: C01420
• Unique Ingredient Identifier: 48TCX9A1VT
• Wikipedia Title: Cystine

CALCULATED PROPERTIES

• Acid pKa: 1.5564231
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.897319
• LogD (pH = 7.4): -5.9155164
• Log P: -5.897688
• Molar Refractivity: 54.8718 cm^3
• Polarizability: 22.177225 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 95+%
• Grade: puriss.
• Linear Formula: HOOCCH(NH2)CH2SSCH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02193549

Free Acid
Crystalline

Sigma Aldrich - C8630

包装
1, 5, 25 g in poly bottle