tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 104773
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
• InChIKey: DIGHFXIWRPMGSA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• Synonyms: L-Tyrosine tert-butyl ester; L-TYROSINE t-BUTYL ESTER; L-酪氨酸叔丁酯

Database IDs

• CAS Number: 16874-12-7
• EC Number: 240-902-3
• MDL Number: MFCD00042644
• Beilstein Number: 2696011
• PubChem SID: 162091718; 24899934; 24889941
• PubChem CID: 6950582

CALCULATED PROPERTIES

• Acid pKa: 9.505284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48232394
• LogD (pH = 7.4): 1.8280607
• Log P: 1.9739034
• Molar Refractivity: 65.6719 cm^3
• Polarizability: 26.111942 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144 °C; 141-144°C
• Optical Rotation: [α]20/D +25±1°, c = 2% in ethanol

Safety Information

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

Product Information

• Purity: ≥99.0% (NT); 98%
• Linear Formula: HOC6H4CH2CH(NH2)COOC(CH3)3

DETAILS

MP Biomedicals - 02157169

Crystalline

Sigma Aldrich - 93902

Packaging
5 g in glass bottle