(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 102885
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: IMUSLIHRIYOHEV-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-methionine; Boc-Met-OH; N-α-t-BOC-L-METHIONINE; Boc-L-methionine; N-Boc-L-methionine; (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid; Boc-Met-OH; N-Boc-L-蛋氨酸; N-(叔丁氧羰基)-L-甲硫氨酸; Boc-L-蛋氨酸

Database IDs

• CAS Number: 2488-15-5
• EC Number: 219-639-3
• MDL Number: MFCD00065586
• Beilstein Number: 1727869
• PubChem SID: 24865567; 162089083
• PubChem CID: 89857

CALCULATED PROPERTIES

• Acid pKa: 4.065569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.118173614
• LogD (pH = 7.4): -1.5554483
• Log P: 1.5648144
• Molar Refractivity: 62.459 cm^3
• Polarizability: 24.70359 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 50°C; 47-50 °C; 47-50 °C(lit.); 48-51°C
• Optical Rotation: [α]20/D -22°, c = 1 in methanol; [α]20/D -23±0.5°, c = 1.3% in methanol; -22 (c=1 in methanol)
• Hydrophobicity(logP): 1.32

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3SCH2CH2CH(COOH)NHCOOC(CH3)3

DETAILS

MP Biomedicals - 02104916

Free Acid
Crystalline

Sigma Aldrich - 408425

Packaging
5, 25 g in glass bottle