4-[(1R)-1-acetamidoethyl]benzoic acid

• ChemBase ID: 159123
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(C)N[C@H](C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)N[C@@H](c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-7(12-8(2)13)9-3-5-10(6-4-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)/t7-/m1/s1
• InChIKey: VGGHZGMYGRBYIO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-acetamidoethyl]benzoic acid
• IUPAC Traditional name: 4-[(1R)-1-acetamidoethyl]benzoic acid
• Synonyms: (+)-4-[1-(Acetylamino)ethyl]benzoic Acid; 4-[(1R)-1-(Acetylamino)ethyl]benzoic Acid

Database IDs

• CAS Number: 859163-61-4
• PubChem SID: 162253258
• PubChem CID: 28286494

CALCULATED PROPERTIES

• Acid pKa: 4.064661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4554939
• LogD (pH = 7.4): -2.1287994
• Log P: 0.99201876
• Molar Refractivity: 55.6502 cm^3
• Polarizability: 21.24373 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A168230

Benzoic Acid derivative.