naphthalen-2-yl 2-acetamido-3-phenylpropanoate

• ChemBase ID: 109267
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: CC(=O)NC(C(=O)Oc1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)
• InChIKey: BBXRRTJNJCPGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: APNE
• Synonyms: ACETYL-DL-PHENYLALANINE, β-NAPHTHYL ESTER; N-Acetyl-DL-phenylalanine β-naphthyl ester

Database IDs

• CAS Number: 20874-31-1
• MDL Number: MFCD00037746
• PubChem SID: 162094928; 24891248
• PubChem CID: 98192

CALCULATED PROPERTIES

• Acid pKa: 12.5086775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6897907
• LogD (pH = 7.4): 3.6897879
• Log P: 3.689791
• Molar Refractivity: 95.557 cm^3
• Polarizability: 38.613007 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 05210389

MP Biomedicals Rare Chemical collection