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

• ChemBase ID: 152713
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: CC(C)(C)OC(=O)N(C)C(C)(C)C(=O)O
• Canonical SMILES: CN(C(C(=O)O)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-9(2,3)15-8(14)11(6)10(4,5)7(12)13/h1-6H3,(H,12,13)
• InChIKey: KPDLITGXUYMJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)(methyl)amino]-2-methylpropanoic acid
• Synonyms: N-Boc-α-(methylamino)isobutyric acid; Boc-N,2-dimethylalanine; Boc-N-methyl-Aib; Boc-N-Me-Aib-OH; N-Boc-α-(甲氨基)异丁酸; Boc-N,2-二甲基丙氨酸; Boc-N-甲基-Aib

Database IDs

• CAS Number: 146000-39-7
• MDL Number: MFCD01862912
• Beilstein Number: 7371082
• PubChem SID: 24846903; 162246856
• PubChem CID: 2734752

CALCULATED PROPERTIES

• Acid pKa: 4.092763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1491769
• LogD (pH = 7.4): -1.5336461
• Log P: 1.569828
• Molar Refractivity: 54.9803 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C10H19NO4

DETAILS

Sigma Aldrich - 10927

Packaging
1 g in poly tube