methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-methylbutanoate

• ChemBase ID: 806596
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: CC(C)[C@H](NCc1ccc(cc1)c1c(cccc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NCc1ccc(cc1)c1ccccc1C#N
• InChI: InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1
• InChIKey: ZQHINOUCNQKQEV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-methylbutanoate
• Synonyms: N-[(2'-CYANO-(1,1'-BIPHENYL)-4-YL)METHYL]VALINE METHYL ESTER

Database IDs

• CAS Number: 137863-89-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.292794
• LogD (pH = 7.4): 4.0851626
• Log P: 4.115053
• Molar Refractivity: 94.507 cm^3
• Polarizability: 38.33375 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%