(3-{[(tert-butoxy)carbonyl]amino}-3-carboxypropyl)dimethylsulfanium chloride

• ChemBase ID: 38853
• Molecular Formular: C11H22ClNO4S
• Molecular Mass: 299.81468
• Monoisotopic Mass: 299.09580687
• SMILES: C(CC[S+](C)C)(C(=O)O)NC(=O)OC(C)(C)C.[Cl-]
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC[S+](C)C.[Cl-]
• InChI: InChI=1S/C11H21NO4S.ClH/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-17(4)5;/h8H,6-7H2,1-5H3,(H-,12,13,14,15);1H
• InChIKey: GWWWDRVGFMHDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]amino}-3-carboxypropyl)dimethylsulfanium chloride
• IUPAC Traditional name: {3-[(tert-butoxycarbonyl)amino]-3-carboxypropyl}dimethylsulfanium chloride
• Synonyms: Boc-DL-methionine methylsulfonium chloride

Database IDs

• MDL Number: MFCD02682552
• PubChem SID: 161002160
• PubChem CID: 46737349

CALCULATED PROPERTIES

• Acid pKa: 3.9105172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3315554
• LogD (pH = 7.4): -2.9441216
• Log P: 0.26400423
• Molar Refractivity: 65.9704 cm^3
• Polarizability: 26.884588 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false