chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine

C18H23N3O4CAS 20898-44-6345.40 g/mol

Open in Covalent MOL file
OOHNNNOOH
Carboxylic acid

Properties

Molecular formula
C18H23N3O4
Molar mass
345.40 g/mol
Exact mass
345.1689 Da
logP
2.66Crippen estimate
Polar surface area
96.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
20898-44-6
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIKey
OUHPNBGKEMHUCQ-HNNXBMFYSA-N
InChI
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)-
  • Histidine, 1-benzyl-N-carboxy-, N-tert-butyl ester, L-
  • tert-Butoxycarbonyl-Nim-benzyl-L-histidine
  • Nα-tert-Butoxycarbonyl-Nim-benzyl-L-histidine
  • N-tert-Butoxycarbonyl-1-phenylmethyl-L-histidine
  • NSC 164043
  • Boc-L-his(bn)-oh
  • (2S)-3-(1-Benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
  • (2S)-3-(1-Benzyl-1H-imidazol-4-yl)-2-[[(tert-butoxy)carbonyl]amino]propanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-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

Boc-L-phenylalanine13734-34-467 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-967 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-262 % similar Boc-His(Boc)-OH dicyclohexylamine (1:1)31687-58-861 % similar N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine69541-68-059 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-258 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine2130-96-358 % similar N-tert-Butoxycarbonyl-O-benzylserine23680-31-157 % similar

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

Elsewhere

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