methyl (2R)-2-amino-3-{[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl}propanoate dihydrochloride

• ChemBase ID: 103149
• Molecular Formular: C8H18Cl2N2O4S2
• Molecular Mass: 341.27552
• Monoisotopic Mass: 340.00850443
• SMILES: Cl.Cl.COC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](CSSC[C@@H](C(=O)OC)N)N.Cl.Cl
• InChI: InChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1
• InChIKey: QKWGUPFPCRKKMQ-USPAICOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-{[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-{[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• Synonyms: L-Cystine-dimethyl Ester Dihydrochloride; L-Cystine dimethyl ester dihydrochloride; L-CYSTINE DIMETHYL ESTER DIHYDROCHLORIDE; L-胱氨酸二甲酯 二盐酸盐

Database IDs

• CAS Number: 32854-09-4
• EC Number: 251-261-4
• MDL Number: MFCD00012490
• Beilstein Number: 4727524
• PubChem SID: 24858258; 162090624; 24888440
• PubChem CID: 2724376

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.973121
• LogD (pH = 7.4): -1.3405898
• Log P: -1.081096
• Molar Refractivity: 64.41 cm^3
• Polarizability: 26.298323 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: ~177 °C (dec.); 165-167°C (dec.); 182-183 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -36±1°, c = 4% in methanol; [α]22/D -36.0°, c = 4% in methanol

Safety Information

• Storage Condition: 0°C; Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%; ≥95.0% (sum of enantiomers, HPLC)
• Grade: purum
• Linear Formula: CH3OCOCH(NH2)CH2SSCH2CH(NH2)COOCH3 · 2HCl

DETAILS

MP Biomedicals - 02150751

Dihydrochloride
Crystalline

Sigma Aldrich - 857327

Packaging
5, 25 g in poly bottle