(2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid

• ChemBase ID: 104496
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1
• InChIKey: LIIPHJDKZNTNII-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid
• IUPAC Traditional name: N-phenylacetyl-L-phenylalanine
• Synonyms: N-(Phenylacetyl)-L-phenylalanine; N-(PHENYLACETYL)-L-PHENYLALANINE

Database IDs

• CAS Number: 738-75-0
• MDL Number: MFCD00037652
• PubChem SID: 24898509; 162091591
• PubChem CID: 47579

CALCULATED PROPERTIES

• Acid pKa: 4.0786204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2966397
• LogD (pH = 7.4): -0.38145378
• Log P: 2.7308016
• Molar Refractivity: 79.282 cm^3
• Polarizability: 30.845009 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P4164

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P4164.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.