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

• ChemBase ID: 136188
• Molecular Formular: C6H12N2O4S2
• Molecular Mass: 242.2872978
• Monoisotopic Mass: 242.01791866
• SMILES: C([C@@H](C(=O)O)[15NH2])SSC[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: [15NH2][C@H](C(=O)O)CSSC[C@@H](C(=O)O)[15NH2]
• 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)/t3-,4-/m0/s1/i7+1,8+1
• InChIKey: LEVWYRKDKASIDU-NHLQVRHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid
• IUPAC Traditional name: L-cystine
• Synonyms: L-Cystine-15N2

Database IDs

• MDL Number: MFCD01073527
• PubChem SID: 162230459
• PubChem CID: 71309657

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: 240 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 242.26 by atom % calculation
• Linear Formula: -[SCH2CH(15NH2)CO2H]2

DETAILS

Sigma Aldrich - 600105

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.