disodium (2R)-2-amino-3-{[(2R)-2-amino-2-carboxylatoethyl]disulfanyl}propanoate

• ChemBase ID: 87278
• Molecular Formular: C6H10N2Na2O4S2
• Molecular Mass: 284.26414
• Monoisotopic Mass: 283.98773737
• SMILES: N[C@@H](CSSC[C@@H](C(=O)[O-])N)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: N[C@H](C(=O)[O-])CSSC[C@@H](C(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C6H12N2O4S2.2Na/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);;/q;2*+1/p-2/t3-,4-;;/m0../s1
• InChIKey: PLVPMKWGXOOSKL-RGVONZFCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R)-2-amino-3-{[(2R)-2-amino-2-carboxylatoethyl]disulfanyl}propanoate
• IUPAC Traditional name: disodium (2R)-2-amino-3-{[(2R)-2-amino-2-carboxylatoethyl]disulfanyl}propanoate
• Synonyms: L-Cystine disodium salt; L-Disodium 3,3'-dithio-bis(2-aminopropanoate)

Database IDs

• CAS Number: 64704-23-0
• PubChem SID: 162074389
• PubChem CID: 21119610

CALCULATED PROPERTIES

• Acid pKa: 1.5564231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.897319
• LogD (pH = 7.4): -5.9155164
• Log P: -5.897688
• Molar Refractivity: 76.546 cm^3
• Polarizability: 21.944845 Å^3
• Polar Surface Area: 132.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant