2-amino-4-{[3-amino-3-carboxy(1,1,2,2-2H4)propyl]disulfanyl}(3,3,4,4-2H4)butanoic acid

• ChemBase ID: 136268
• Molecular Formular: C8H16N2O4S2
• Molecular Mass: 268.35364
• Monoisotopic Mass: 268.055149
• SMILES: C(C(C(=O)O)N)CSSCCC(C(=O)O)N
• 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-carboxy(1,1,2,2-^2H₄)propyl]disulfanyl}(3,3,4,4-^2H₄)butanoic acid
• IUPAC Traditional name: 2-amino-4-{[3-amino-3-carboxy(1,1,2,2-^2H₄)propyl]disulfanyl}(3,3,4,4-^2H₄)butanoic acid
• Synonyms: DL-Homocystine-3,3,3′,3′,4,4,4′,4′-d8; DL-高胱氨酸-3,3,3′,3′,4,4,4′,4′-d8

Database IDs

• MDL Number: MFCD00209738
• PubChem SID: 162230539
• PubChem CID: 11265862

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: 25.807968 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 276.24 by atom % calculation
• Empirical Formula (Hill Notation): C8D8H8N2O4S2

DETAILS

Sigma Aldrich - 724955

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.