N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1)
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
Hazards
Warning
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
482577-59-3SMILES
COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.ClInChIKey
AZQXUWUZQLZNIM-FYZYNONXSA-NInChI
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./s1Weigh it out
Type any one amount. The others follow from the molar mass.
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)
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.
Similar compounds
Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-545 % similar
Methyl (R)-phenylalaninate hydrochloride13033-84-641 % similar
Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-841 % similar
Methyl L-phenylalaninate hydrochloride7524-50-741 % similar
N-Me-val-ome hcl3339-44-441 % similar
4'-(Bromomethyl)-2-cyanobiphenyl114772-54-240 % similar
H-Tyr(bzl)-OMe.HCl34805-17-940 % similar
Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate139481-44-040 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.