3-Methylhistidine

C7H11N3O2CAS 368-16-1169.18 g/mol

Open in Covalent MOL file
NNNH2OHO
Carboxylic acidPrimary amine

Properties

Molecular formula
C7H11N3O2
Molar mass
169.18 g/mol
Exact mass
169.0851 Da
logP
-0.63Crippen estimate
Polar surface area
81.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
368-16-1
SMILES
Cn1cncc1C[C@H](N)C(=O)O
InChIKey
JDHILDINMRGULE-LURJTMIESA-N
InChI
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Histidine, 3-methyl-
  • Histidine, 3-methyl-, L-
  • 3-Methyl-L-histidine
  • 3-N-Methyl-L-histidine
  • N3-Methyl-L-histidine
  • π-Methyl-L-histidine
  • (2S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

Work with 3-Methylhistidine

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

Anserine584-85-059 % similar D-Histidine351-50-850 % similar DL-Histidine4998-57-650 % similar Histidine71-00-150 % similar L-4-Pyridylalanine37535-49-249 % similar (αR)-α-Amino-4-pyridinepropanoic acid37535-50-549 % similar 1-Methyl-D-tryptophan110117-83-448 % similar 1-Methyl-L-tryptophan21339-55-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Dimethoxymethyl)pyrimidin-2-amine165807-05-6 2-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester177760-04-2 Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate31037-02-2 1-Methyl-L-histidine332-80-9 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate41864-24-8 5-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester61982-18-1

Elsewhere

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