2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acid

• ChemBase ID: 287108
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C)C(C(=O)O)N(C(=O)OC(C)(C)C)C
• Canonical SMILES: CC(C(N(C(=O)OC(C)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)
• InChIKey: XPUAXAVJMJDPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)(methyl)amino]-3-methylbutanoic acid
• Synonyms: Boc-N-Me-DL-Val-OH

Database IDs

• CAS Number: 13850-91-4
• MDL Number: MFCD00153317
• PubChem SID: 180672639
• PubChem CID: 4003029

CALCULATED PROPERTIES

• Acid pKa: 4.191824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6981307
• LogD (pH = 7.4): -1.0144458
• Log P: 2.0245574
• Molar Refractivity: 59.2626 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%