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

• ChemBase ID: 38532
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: CC(C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)(C)C
• InChI: InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
• InChIKey: MFNXWZGIFWJHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acid
• Synonyms: α-(Boc-amino)isobutyric acid; Boc-α-methylalanine; Boc-Aib-OH; Boc-Aib-OH; Boc-Aib-OH; N-tert-Butoxycarbonyl-2-aminoisobutyric acid; N-Boc-2-aminoisobutyric acid; 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid; α-(叔丁氧羰基-氨基)异丁酸; 叔丁氧羰基-α-甲基丙氨酸; N-Boc-2-氨基异丁酸

Database IDs

• CAS Number: 30992-29-1
• EC Number: 250-421-0
• MDL Number: MFCD00042973
• Beilstein Number: 1953772
• PubChem SID: 161001839; 24849459
• PubChem CID: 2733845

CALCULATED PROPERTIES

• Acid pKa: 4.026019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13836564
• LogD (pH = 7.4): -1.7978042
• Log P: 1.346152
• Molar Refractivity: 50.0836 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C; 118-122 °C; 120 - 122°C
• Hydrophobicity(logP): 1.921

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 95%; 98%; 98+%
• Linear Formula: (CH3)3CO2CNHC(CH3)2CO2H

DETAILS

Sigma Aldrich - 15466

Other Notes
Protected unusual and seldom-occurring achiral amino acid.1
Packaging
5, 25 g in glass bottle