2-{[(tert-butoxy)carbonyl]amino}-4-(butylsulfanyl)butanoic acid

• ChemBase ID: 38851
• Molecular Formular: C13H25NO4S
• Molecular Mass: 291.4069
• Monoisotopic Mass: 291.15042929
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)CSCCCC
• Canonical SMILES: CCCCSCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4S/c1-5-6-8-19-9-7-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: LXZZDLUCLKSJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(butylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(butylsulfanyl)butanoic acid
• Synonyms: Boc-DL-buthionine

Database IDs

• MDL Number: MFCD12547714
• PubChem SID: 161002158
• PubChem CID: 46737347

CALCULATED PROPERTIES

• Acid pKa: 4.2220764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4871205
• LogD (pH = 7.4): -0.23337905
• Log P: 2.7849355
• Molar Refractivity: 76.3818 cm^3
• Polarizability: 30.192541 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false