(2S)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid

• ChemBase ID: 286662
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [C@H](C(=O)O)(NC(=O)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C17H17NO4/c1-12(19)18-16(17(20)21)11-13-6-5-9-15(10-13)22-14-7-3-2-4-8-14/h2-10,16H,11H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
• InChIKey: VKGDWHDFBDCAKP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
• Synonyms: (2S)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD22056516
• PubChem SID: 180672193
• PubChem CID: 54396369

CALCULATED PROPERTIES

• Acid pKa: 3.470119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37636003
• LogD (pH = 7.4): -0.9873486
• Log P: 2.3967488
• Molar Refractivity: 80.8009 cm^3
• Polarizability: 31.5871 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%