N-Acetyl-L-histidine

C8H11N3O3CAS 2497-02-1197.19 g/mol

Open in Covalent MOL file
ONHNHNOHO
Carboxylic acid

Properties

Molecular formula
C8H11N3O3
Molar mass
197.19 g/mol
Exact mass
197.0800 Da
Melting point
164–165 °C (decomposes)
logP
0.38Crippen estimate
Polar surface area
98.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2497-02-1
SMILES
CC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey
KBOJOGQFRVVWBH-ZETCQYMHSA-N
InChI
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • L-Histidine, N-acetyl-
  • Histidine, N-acetyl-, L-
  • Histidine, N-acetyl-
  • N-Acetylhistidine
  • α-N-Acetyl-L-histidine
  • N2-Acetylhistidine
  • WR 177589A
  • Nα-Acetyl-L-histidine
  • N-α-Acetyl-L-histidine
  • Nα-acetylhistidine
  • (2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acid
  • (S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacid

Work with N-Acetyl-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-Acetylhistidine monohydrate39145-52-3Hydrate

Similar compounds

Acetylcarnosine56353-15-273 % similar N-Benzoyl-L-histidine5354-94-965 % similar (tert-Butoxycarbonyl)-L-histidine17791-52-564 % similar Carnosine305-84-063 % similar N-[(Phenylmethoxy)carbonyl]-L-histidine14997-58-157 % similar D-Histidine351-50-857 % similar DL-Histidine4998-57-657 % similar Histidine71-00-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

HC Red 724905-87-1 HC Red 32871-01-4 HC Yellow 556932-44-6 Phenylguanidine bicarbonate6685-76-3

Elsewhere

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