chempirical

N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1)

C20H23ClN2O2CAS 482577-59-3358.87 g/mol

Open in Covalent MOL file
OONHNHCl
EsterNitrileSecondary amine

Properties

Molecular formula
C20H23ClN2O2
Molar mass
358.87 g/mol
Exact mass
358.1448 Da
Melting point
186 °C
logP
3.93Crippen estimate
Polar surface area
62.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
482577-59-3
SMILES
COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.Cl
InChIKey
AZQXUWUZQLZNIM-FYZYNONXSA-N
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

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Names and synonyms

3 names
  • L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester, hydrochloride (1:1)
  • L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester, monohydrochloride
  • (S)-Methyl 2-(((2′-cyano-[1,1′-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate hydrochloride

Work with N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester137863-89-994 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-545 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-641 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-841 % similar Methyl L-phenylalaninate hydrochloride7524-50-741 % similar 4-(Bromomethyl)-2′-cyanobiphenyl114772-54-240 % similar Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate139481-44-040 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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