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

• ChemBase ID: 102388
• Molecular Formular: C6H14Cl2N2O4S2
• Molecular Mass: 313.22236
• Monoisotopic Mass: 311.9772043
• SMILES: Cl.Cl.NC(CSSCC(N)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)CSSCC(C(=O)O)N.Cl.Cl
• InChI: InChI=1S/C6H12N2O4S2.2ClH/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);2*1H
• InChIKey: HHGZUQPEIHGQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid dihydrochloride
• IUPAC Traditional name: cystine dihydrochloride
• Synonyms: Cytosine-retha-D-riboside hydrochloride; DL-CYSTINE DIHYDROCHLORIDE; DL-CYSTINE HCl

Database IDs

• CAS Number: 90350-38-2
• PubChem SID: 162088096
• PubChem CID: 12297018

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101452

Hydrochloride
Crystalline

MP Biomedicals - 05213731

MP Biomedicals Rare Chemical collection