N'-Methyl-L-histidine methyl ester

C8H13N3O2CAS 57519-09-2183.21 g/mol

Open in Covalent MOL file
NNOONH2
EsterPrimary amine

Properties

Molecular formula
C8H13N3O2
Molar mass
183.21 g/mol
Exact mass
183.1008 Da
logP
-0.54Crippen estimate
Polar surface area
70.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3
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
57519-09-2
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)OC)N
InChIKey
PQEAVIKJSKOOHN-ZETCQYMHSA-N
InChI
InChI=1S/C8H13N3O2/c1-11-4-6(10-5-11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with N'-Methyl-L-histidine 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

Similar compounds

1-Methyl-L-histidine332-80-964 % similar Phenylalanine methyl ester2577-90-449 % similar Methyl L-tyrosinate1080-06-446 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-646 % similar Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-846 % similar Methyl L-phenylalaninate hydrochloride7524-50-746 % similar Histidine methyl ester dihydrochloride7389-87-945 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Diethyl-6-aminouracil41740-15-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook