(2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoic acid

• ChemBase ID: 151026
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
• InChIKey: SNZIFNXFAFKRKT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
• Synonyms: O-tert-Butyl-L-tyrosine; H-Tyr(tBu)-OH; O-叔丁基-L-酪氨酸

Database IDs

• CAS Number: 18822-59-8
• MDL Number: MFCD00037202
• PubChem SID: 162245185; 24877944
• PubChem CID: 7408092

CALCULATED PROPERTIES

• Acid pKa: 1.6858541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2886578
• LogD (pH = 7.4): -0.29204255
• Log P: -0.2887152
• Molar Refractivity: 65.3851 cm^3
• Polarizability: 25.930244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243 °C(lit.); ca 205°C dec.

Safety Information

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

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C13H19NO3

DETAILS

Sigma Aldrich - 533130

Packaging
1 g in glass bottle