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

• ChemBase ID: 288430
• Molecular Formular: C8H18Cl2N2O4S2
• Molecular Mass: 341.27552
• Monoisotopic Mass: 340.00850443
• SMILES: N[C@H](CSSC[C@H](C(=O)OC)N)C(=O)OC.Cl.Cl
• 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-;;/m1../s1
• InChIKey: QKWGUPFPCRKKMQ-BNTLRKBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-{[(2S)-2-amino-3-methoxy-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-{[(2S)-2-amino-3-methoxy-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• Synonyms: Dimethyl L-cystinate dihydrochloride

Database IDs

• CAS Number: 32854-09-4
• MDL Number: MFCD00012490
• PubChem SID: 180673961
• PubChem CID: 71463656

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

Product Information

• Purity: 95+%