chempirical

N-Benzoyl-L-histidine

C13H13N3O3CAS 5354-94-9259.27 g/mol

Open in Covalent MOL file
OOHNNHNHO
Carboxylic acid

Properties

Molecular formula
C13H13N3O3
Molar mass
259.27 g/mol
Exact mass
259.0957 Da
Melting point
249 °C
logP
1.41Crippen estimate
Polar surface area
98.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
5
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
5354-94-9
SMILES
O=C(O)[C@H](Cc1cnc[nH]1)N=C(O)c1ccccc1
InChIKey
AUDPUFBIVWMAED-NSHDSACASA-N
InChI
InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • L-Histidine, N-benzoyl-
  • Histidine, N-benzoyl-, L-
  • N-Benzoylhistidine
  • α-N-Benzoyl-L-histidine
  • Nα-Benzoyl-L-histidine
  • Nα-benzoylhistidine
  • NSC 306118
  • (S)-2-Benzoylamino-3-(1H-imidazol-4-yl)propanoic acid
  • (2S)-3-(1H-Imidazol-4-yl)-2-(phenylformamido)propanoic acid
  • (2S)-2-Benzamido-3-(1H-imidazol-3-ium-5-yl)propanoate

Work with N-Benzoyl-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

N-[(Phenylmethoxy)carbonyl]-L-histidine14997-58-169 % similar N-Acetyl-L-histidine2497-02-165 % similar Benzoyl-L-phenylalanine2566-22-564 % similar N-Benzoyl-DL-phenylalanine2901-76-064 % similar Carnosine305-84-060 % similar (tert-Butoxycarbonyl)-L-histidine17791-52-557 % similar Acetylcarnosine56353-15-254 % similar D-Histidine351-50-853 % similar

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

Same formula

Lenalidomide191732-72-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook