chempirical

3-Methylhistidine

C7H11N3O2CAS 368-16-1169.18 g/mol

Open in Covalent MOL file
NNNH2OOH
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

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 (αR)-α-Amino-4-pyridinepropanoic acid37535-50-549 % similar 1-Methyl-D-tryptophan110117-83-448 % similar 1-Methyl-L-tryptophan21339-55-948 % similar (αR)-α-Amino-3-pyridinepropanoic acid70702-47-548 % similar

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

Same formula

1-Methyl-L-histidine332-80-9 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate41864-24-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia