(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 102300
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: CNBUSIJNWNXLQQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: N-α-t-BOC-L-TYROSINE; N-(tert-Butoxycarbonyl)-L-tyrosine; Boc-L-tyrosine; Boc-Tyr-OH; Boc-Tyr-OH; N-Boc-L-tyrosine; N-(叔丁氧基羰基-L-酪氨酸; Boc-L-酪氨酸; N-Boc-L-酪氨酸

Database IDs

• CAS Number: 3978-80-1
• EC Number: 223-613-7
• MDL Number: MFCD00037179
• Beilstein Number: 2816406
• PubChem SID: 24863291; 162089565; 24849494
• PubChem CID: 117439

CALCULATED PROPERTIES

• Acid pKa: 3.7783115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5429597
• LogD (pH = 7.4): -1.0094409
• Log P: 2.2661471
• Molar Refractivity: 71.9702 cm^3
• Polarizability: 28.141428 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C(lit.); 136-138 °C (dec.); 141°C dec.
• Optical Rotation: [α]20/D +2.3±0.5°, c = 2% in acetic acid; [α]20/D +3.0°, c = 2 in acetic acid; +37 (c=1 in dioxan)

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%; 98+%
• Grade: purum
• Linear Formula: 4-(HO)C6H4CH2CH(COOH)NHC(O)OC(CH3)3

DETAILS

MP Biomedicals - 02101054

Crystalline

Sigma Aldrich - 374229

Packaging
5 g in glass bottle