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

• ChemBase ID: 152313
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(cc1)O)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-/m1/s1
• InChIKey: CNBUSIJNWNXLQQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: Boc-D-tyrosine; Boc-D-Tyr-OH; Boc-D-酪氨酸

Database IDs

• CAS Number: 70642-86-3
• MDL Number: MFCD00063030
• Beilstein Number: 3085467
• PubChem SID: 24849173; 162246458
• PubChem CID: 1549481

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H19NO5

DETAILS

Sigma Aldrich - 15187

Packaging
1 g in poly tube