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

• ChemBase ID: 88476
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: N([C@H](CCSC)C(=O)O)C(=O)OC(C)(C)C
• 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-/m1/s1
• InChIKey: IMUSLIHRIYOHEV-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: Boc-D-Met-OH; N-(tert-Butoxycarbonyl)-D-methionine; N-Boc-D-methionine; (2R)-2-[(tert-Butoxycarbonyl)amino]-4-(methylsulphonyl)butanoic acid; D-Methionine, N-BOC protected; Boc-D-methionine; Boc-D-Met-OH; Boc-Met-OH; N-Boc-D-蛋氨酸; Boc-D-蛋氨酸

Database IDs

• CAS Number: 2488-15-5; 5241-66-7
• EC Number: 226-043-7
• MDL Number: MFCD00038256; MFCD00065586
• Beilstein Number: 4294122
• PubChem SID: 24849113; 162075424
• PubChem CID: 111051

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
• Optical Rotation: +22 (c=1 in methanol)

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 98%; 98+%
• Empirical Formula (Hill Notation): C10H19NO4S

DETAILS

Sigma Aldrich - 15132

Packaging
5 g in poly bottle