tert-butyl N-{2-[(2-aminoethyl)disulfanyl]ethyl}carbamate

• ChemBase ID: 128437
• Molecular Formular: C9H20N2O2S2
• Molecular Mass: 252.3973
• Monoisotopic Mass: 252.09661989
• SMILES: NCCSSCCNC(=O)OC(C)(C)C
• Canonical SMILES: NCCSSCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H20N2O2S2/c1-9(2,3)13-8(12)11-5-7-15-14-6-4-10/h4-7,10H2,1-3H3,(H,11,12)
• InChIKey: XGHNLHVZHBSTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(2-aminoethyl)disulfanyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(2-aminoethyl)disulfanyl]ethyl}carbamate
• Synonyms: Mono-BOC-cystamine

Database IDs

• PubChem SID: 162222744
• PubChem CID: 22245556
• Chemspider ID: 11263014
• Wikipedia Title: Mono-BOC-cystamine

CALCULATED PROPERTIES

• Log P: 0.73933405
• Molar Refractivity: 68.085 cm^3
• Polarizability: 26.912542 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.3055315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.258714
• LogD (pH = 7.4): -1.4107109