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

• ChemBase ID: 39365
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1c(ccc(c1)C(CC(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: OPAAZWPTEYZZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid; 3-(tert-Butoxycarbonylamino)-3-(4-methoxyphenyl)propionic acid; 3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid; Boc-3-amino-3-(4-methoxyphenyl)-propionic acid; 3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸

Database IDs

• CAS Number: 96363-20-1
• EC Number: 000-000-0
• MDL Number: MFCD02090694
• Beilstein Number: 5586996
• PubChem SID: 161002672
• PubChem CID: 660265

CALCULATED PROPERTIES

• Acid pKa: 4.265692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9514811
• LogD (pH = 7.4): -0.7794988
• Log P: 2.2082036
• Molar Refractivity: 76.3218 cm^3
• Polarizability: 30.037945 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 167-169°C dec.

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 99%