chempirical

1-Methyl-L-histidine

C7H11N3O2CAS 332-80-9169.18 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
Melting point
269–270 °C
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
332-80-9
SMILES
Cn1cnc(C[C@H](N)C(=O)O)c1
InChIKey
BRMWTNUJHUMWMS-LURJTMIESA-N
InChI
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

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

Names and synonyms

10 names
  • L-Histidine, 1-methyl-
  • Histidine, 1-methyl-, L-
  • 1-Methylhistidine
  • 1-N-Methyl-L-histidine
  • N1-Methyl-L-histidine
  • NSC 524367
  • (S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
  • τ-Methylhistidine
  • π-N-Methyl-L-histidine
  • (2S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

Work with 1-Methyl-L-histidine

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-(Triphenylmethyl)-L-histidine35146-32-857 % similar L-4-Thiazolylalanine119433-80-652 % similar D-4-Thiazolylalanine131896-42-952 % similar (αR)-α-Amino-4-pyridinepropanoic acid37535-50-545 % similar 1-Methyl-D-tryptophan110117-83-445 % similar 1-Methyl-L-tryptophan21339-55-945 % similar 4-Methyl-L-phenylalanine1991-87-344 % similar Phenylalanine63-91-244 % similar

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

Same formula

3-Methylhistidine368-16-1 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate41864-24-8

Elsewhere

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