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

• ChemBase ID: 39013
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: NCLAAKQIHUIOIV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-ethoxyphenyl)propanoic acid
• Synonyms: Boc-O-ethyl-L-tyrosine; Boc-O-ethyl-L-tyrosine; Boc-Tyr(Et)-OH; N-叔丁氧羰基-O-乙基-L-酪氨酸

Database IDs

• CAS Number: 76757-91-0
• MDL Number: MFCD00065601
• Beilstein Number: 4705792
• PubChem SID: 161002320; 24849078
• PubChem CID: 7017903

CALCULATED PROPERTIES

• Acid pKa: 3.7326758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0016124
• LogD (pH = 7.4): -0.5231632
• Log P: 2.7688491
• Molar Refractivity: 81.2011 cm^3
• Polarizability: 31.872154 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• 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): C16H23NO5