(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid

• ChemBase ID: 38884
• Molecular Formular: C15H28N2O6S
• Molecular Mass: 364.45762
• Monoisotopic Mass: 364.16680763
• SMILES: C(CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O6S/c1-14(2,3)22-12(20)16-7-8-24-9-10(11(18)19)17-13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,16,20)(H,17,21)(H,18,19)/t10-/m0/s1
• InChIKey: IEQFHDBZITZXMZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-({2-[(tert-butoxycarbonyl)amino]ethyl}sulfanyl)propanoic acid
• Synonyms: Di-Boc-S-(2-aminoethyl)-L-cysteine

Database IDs

• MDL Number: MFCD12547716
• PubChem SID: 161002191
• PubChem CID: 46737364

CALCULATED PROPERTIES

• Acid pKa: 3.6597302
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.053329192
• LogD (pH = 7.4): -1.536876
• Log P: 1.7843754
• Molar Refractivity: 90.7736 cm^3
• Polarizability: 35.87107 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false