N'-Methyl-L-histidine methyl ester

C₈H₁₃N₃O₂CAS 57519-09-2183.21 g/mol

Open in Covalent MOL file

Ester Primary 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 Å²
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

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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 (±)-Phenylalanine methyl ester 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

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