tert-butyl (2R)-2-amino-3-{[(2R)-2-amino-3-(tert-butoxy)-3-oxopropyl]disulfanyl}propanoate dihydrochloride

• ChemBase ID: 293859
• Molecular Formular: C14H30Cl2N2O4S2
• Molecular Mass: 425.435
• Monoisotopic Mass: 424.10240481
• SMILES: O=C(OC(C)(C)C)[C@@H](N)CSSC[C@H](N)C(=O)OC(C)(C)C.Cl.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CSSC[C@@H](C(=O)OC(C)(C)C)N.Cl.Cl
• InChI: InChI=1S/C14H28N2O4S2.2ClH/c1-13(2,3)19-11(17)9(15)7-21-22-8-10(16)12(18)20-14(4,5)6;;/h9-10H,7-8,15-16H2,1-6H3;2*1H/t9-,10-;;/m0../s1
• InChIKey: QEFUTIQOPVMOJQ-BZDVOYDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-amino-3-{[(2R)-2-amino-3-(tert-butoxy)-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• IUPAC Traditional name: tert-butyl (2R)-2-amino-3-{[(2R)-2-amino-3-(tert-butoxy)-3-oxopropyl]disulfanyl}propanoate dihydrochloride
• Synonyms: (2R,2'R)-Di-tert-butyl 3,3'-disulfanediylbis(2-aminopropanoate) dihydrochloride

Database IDs

• CAS Number: 38261-78-8
• MDL Number: MFCD00237452
• PubChem SID: 180679390
• PubChem CID: 56777151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8633271
• LogD (pH = 7.4): 0.7678438
• Log P: 1.0268233
• Molar Refractivity: 92.0212 cm^3
• Polarizability: 37.290344 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%