2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

• ChemBase ID: 69476
• Molecular Formular: C8H16N2O4S2
• Molecular Mass: 268.35364
• Monoisotopic Mass: 268.055149
• SMILES: C(=O)(C(N)CCSSCCC(N)C(=O)O)O
• Canonical SMILES: NC(C(=O)O)CCSSCCC(C(=O)O)N
• InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
• InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
• IUPAC Traditional name: homocystine
• Synonyms: DL-4,4'-Dithio-bis[2-aminobutanoic acid]; DL-Homocystine

Database IDs

• CAS Number: 462-10-2; 870-93-9
• EC Number: 212-803-5
• MDL Number: MFCD00063095
• PubChem SID: 162035202
• PubChem CID: 10010

CALCULATED PROPERTIES

• Acid pKa: 1.8009555
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.320504
• LogD (pH = 7.4): -5.326616
• Log P: -5.320484
• Molar Refractivity: 64.3818 cm^3
• Polarizability: 25.817242 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05215591

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157893

Crystalline