2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 108666
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: OC(=O)C(Cc1ccc(O)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)
• InChIKey: GDOGSOZOUAVIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: CHLOROACETYL-DL-TYROSINE

Database IDs

• CAS Number: 1145-56-8
• PubChem SID: 162095659
• PubChem CID: 70841

CALCULATED PROPERTIES

• Acid pKa: 3.611109
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7544404
• LogD (pH = 7.4): -2.2122846
• Log P: 1.1302402
• Molar Refractivity: 61.2942 cm^3
• Polarizability: 23.818672 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208233

MP Biomedicals Rare Chemical collection