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

• ChemBase ID: 135256
• Molecular Formular: C14H19NO5
• Molecular Mass: 282.2977689
• Monoisotopic Mass: 282.12335761
• SMILES: CC(C)(C)OC(=O)[15NH][C@@H](Cc1ccc(cc1)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)[15NH]C(=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/i15+1
• InChIKey: CNBUSIJNWNXLQQ-ATIMDCQMSA-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-(tert-Butoxycarbonyl)-L-4-hydroxyphenylalanine-15N; N-(tert-Butoxycarbonyl)-L-tyrosine-15N; L-4-Hydroxyphenylalanine-15N, N-t-Boc derivative; L-Tyrosine-15N, N-t-Boc derivative; Boc-Tyr-OH-15N

Database IDs

• MDL Number: MFCD00190529
• PubChem SID: 162229531
• PubChem CID: 71309181

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.)
• Mass Shift: M+1

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 283.30 by atom % calculation
• Linear Formula: 4-(OH)-C6H5-CH2CH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 591092

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.