(2S)-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 798611
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: N([C@@H](Cc1ccccc1)C(=O)O)C(=O)Cn1c2c(nc1C)cccc2
• Canonical SMILES: O=C(Cn1c(C)nc2c1cccc2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-20-15-9-5-6-10-17(15)22(13)12-18(23)21-16(19(24)25)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: UIFZRNJPCWIOLJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-methyl-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid
• Synonyms: n-((2-methyl-1h-benzimidazol-1-yl)acetyl)-l-phenylalanine

Database IDs

• CAS Number: 40332-25-0

CALCULATED PROPERTIES

• Acid pKa: 3.937383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57045496
• LogD (pH = 7.4): -0.57624054
• Log P: 0.6402674
• Molar Refractivity: 92.3069 cm^3
• Polarizability: 36.922794 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%