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

• ChemBase ID: 38849
• Molecular Formular: C16H30N2O6S
• Molecular Mass: 378.4842
• Monoisotopic Mass: 378.18245769
• SMILES: C(CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O6S/c1-15(2,3)23-13(21)17-8-7-9-25-10-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
• InChIKey: GNMHHTYCWGVAML-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3-{[(tert-butoxy)carbonyl]amino}propyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-({3-[(tert-butoxycarbonyl)amino]propyl}sulfanyl)propanoic acid
• Synonyms: Boc-Cys(3-(Boc-amino)-propyl)-OH

Database IDs

• MDL Number: MFCD09750514
• PubChem SID: 161002156
• PubChem CID: 46737345

CALCULATED PROPERTIES

• Acid pKa: 3.767498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26665023
• LogD (pH = 7.4): -1.2767652
• Log P: 2.0002427
• Molar Refractivity: 95.485 cm^3
• Polarizability: 37.69638 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false