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

• ChemBase ID: 39518
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: N(C)(CC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)
• InChIKey: YRXIMPFOTQVOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](methyl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(methyl)amino]acetic acid
• Synonyms: Boc-Nalpha-methylglycine; [(tert-Butoxycarbonyl)(methyl)amino]acetic acid; Sarcosine, N-BOC proteced; N-Methylglycine, N-BOC protected; Boc-N-methylglycine; Boc-sarcosine; Boc-Sar-OH; Boc-Sar-OH; N-Boc-sarcosine; 2-{[(tert-butoxy)carbonyl](methyl)amino}acetic acid; BOC-肌氨酸; Boc-N-甲基甘氨酸; N-Boc-肌氨酸

Database IDs

• CAS Number: 13734-36-6
• EC Number: 237-306-0
• MDL Number: MFCD00037795
• Beilstein Number: 2046827
• PubChem SID: 161002825; 24849318
• PubChem CID: 83692

CALCULATED PROPERTIES

• Acid pKa: 4.0329676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9095589
• LogD (pH = 7.4): -2.5715582
• Log P: 0.5682979
• Molar Refractivity: 45.7731 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C; 88-90 °C; 88-90°C; 88-93°C
• Hydrophobicity(logP): 1.526

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99.0% (T); 95%; 99%
• Linear Formula: (CH3)3COCON(CH3)CH2COOH

DETAILS

Sigma Aldrich - 15495

Packaging
5, 25 g in glass bottle