(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

• ChemBase ID: 38587
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
• InChIKey: LRFZIPCTFBPFLX-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: (2S)-2-(tert-Butoxycarbonylamino)-3,3-dimethylbutanoic Acid; (S)-2-(((tert-Butoxy)carbonyl)amino)-3,3-dimethylbutanoic Acid; (S)-2-tert-Butoxycarbonylamino-3,3-dimethylbutyric Acid; N-Boc-L-tert-leucine; N-tert-Butoxycarbonyl-L-tert-butylglycine; N-tert-Butoxycarbonyl-L-tert-leucine; Boc-L-alpha-t-butylglycine; (S)-N-Boc-2-amino-3,3-dimethylbutyric acid; Boc-L-tert-leucine; Boc-Tle-OH; Boc-L-tert-Leucine; N-tert-Butoxycarbonyl-L-leucine; Boc-Tle-OH; N-Boc-L-tert-leucine; (2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid; (S)-N-Boc-2-氨基-3,3-二甲基丁酸; Boc-L-叔亮氨酸; N-Boc-L-叔-亮氨酸

Database IDs

• CAS Number: 62965-35-9
• MDL Number: MFCD00065574
• Beilstein Number: 1962763
• PubChem SID: 161001894; 24849450
• PubChem CID: 2734668

CALCULATED PROPERTIES

• Acid pKa: 4.191117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85178614
• LogD (pH = 7.4): -0.86059886
• Log P: 2.1788821
• Molar Refractivity: 58.764 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Viscous Oil
• Melting Point: 118-121 °C; 118-121°C
• Optical Rotation: [α]20/D -4.2±0.5°, c = 1% in glacial acetic acid
• Hydrophobicity(logP): 2.719

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%
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 15451

Packaging
5, 25 g in poly bottle

Toronto Research Chemicals - B693480

Protected amino acid.