(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid

• ChemBase ID: 163297
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C([C@@H](C(=O)O)NC(=O)NC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)/t7-/m1/s1
• InChIKey: RAAPXVRHYBAJQU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: (2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic Acid; N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine; N-tert-Butylcarbamoyl-L-tert-leucine

Database IDs

• CAS Number: 101968-85-8
• PubChem SID: 162257432
• PubChem CID: 23659740

CALCULATED PROPERTIES

• Acid pKa: 4.3597517
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.280882
• LogD (pH = 7.4): -1.4689785
• Log P: 1.4497216
• Molar Refractivity: 60.7138 cm^3
• Polarizability: 23.889353 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690780

Reagent in the preparation of therapeutic agents.