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

C₂₀H₂₂N₂O₂CAS 137863-89-9322.41 g/mol

Open in Covalent MOL file

Ester Nitrile Secondary amine

Properties

Molecular formula: C₂₀H₂₂N₂O₂
Molar mass: 322.41 g/mol
Exact mass: 322.1681 Da
logP: 3.51Crippen estimate
Polar surface area: 62.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

137863-89-9

SMILES

COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C

InChIKey

ZQHINOUCNQKQEV-IBGZPJMESA-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

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Names and synonyms

2 names

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

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

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1)482577-59-3Salt

Similar compounds

4'-(Bromomethyl)-2-cyanobiphenyl114772-54-242 % similar Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-342 % similar Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate139481-44-041 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-540 % similar 2-Cyano-4'-methylbiphenyl114772-53-139 % similar Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate136285-67-139 % similar Phenylalanine methyl ester2577-90-438 % similar 2-Cyanobiphenyl24973-49-738 % similar

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

Same formula

Oil blue A14233-37-5 Phenylmethyl 1,2-dihydrospiro[3H-indole-3,4′-piperidine]-1′-carboxylate167484-18-6 (+)-Gelsemine509-15-9

Elsewhere

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