2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 108641
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: CC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C(N(C(=O)C)C(=O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H15NO5/c1-8(15)14(9(2)16)12(13(18)19)7-10-3-5-11(17)6-4-10/h3-6,12,17H,7H2,1-2H3,(H,18,19)
• InChIKey: FYRDMHPFTLJLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: N-DIACETYL-DL-TYROSINE

Database IDs

• PubChem SID: 162106206
• PubChem CID: 44135509

CALCULATED PROPERTIES

• Acid pKa: 3.5960965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3176606
• LogD (pH = 7.4): -2.7662728
• Log P: 0.58150464
• Molar Refractivity: 66.1069 cm^3
• Polarizability: 25.706459 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208163

MP Biomedicals Rare Chemical collection