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

• ChemBase ID: 70540
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C(=O)([C@H](C(C)C)NCc1ccc(cc1)c1c(cccc1)C#N)OC.Cl
• Canonical SMILES: COC(=O)[C@H](C(C)C)NCc1ccc(cc1)c1ccccc1C#N.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/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;1H/t19-;/m0./s1
• InChIKey: AZQXUWUZQLZNIM-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-methylbutanoate hydrochloride
• Synonyms: (S)-Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)-methyl)amino)-3-methylbutanoate hydrochloride

Database IDs

• CAS Number: 482577-59-3
• PubChem SID: 162036255
• PubChem CID: 16744793

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%