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

• ChemBase ID: 39015
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: SLWWWZWJISHVOU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoic acid; Boc-O-methyl-L-tyrosine; Boc-O-methyl-L-tyrosine; Boc-Tyr(Me)-OH; Boc-O-甲基-L-酪氨酸

Database IDs

• CAS Number: 53267-93-9
• MDL Number: MFCD00065603
• Beilstein Number: 2881382
• PubChem SID: 161002322; 24849151
• PubChem CID: 2762280

CALCULATED PROPERTIES

• Acid pKa: 3.8333628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74206156
• LogD (pH = 7.4): -0.83470166
• Log P: 2.4120412
• Molar Refractivity: 76.4525 cm^3
• Polarizability: 30.040321 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C15H21NO5