N-Fmoc-N'-trityl-D-histidine

C₄₀H₃₃N₃O₄CAS 135610-90-1619.72 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₄₀H₃₃N₃O₄
Molar mass: 619.72 g/mol
Exact mass: 619.2471 Da
logP: 7.26Crippen estimate
Polar surface area: 93.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 10
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H413 May cause long lasting harmful effects to aquatic life75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

135610-90-1

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57

InChIKey

XXMYDXUIZKNHDT-DIPNUNPCSA-N

InChI

InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m1/s1

Weigh it out

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

Work with N-Fmoc-N'-trityl-D-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-((9H-Fluoren-9-ylmethoxy)carbonyl)-1-(triphenylmethyl)-L-histidine109425-51-6Enantiomer

Similar compounds

Fmoc-his(boc)-oh81379-52-468 % similar Fmoc-D-2-pyridylalanine185379-39-965 % similar Fmoc-phe-oh286460-71-762 % similar Fmoc-D-phenylalanine86123-10-662 % similar Fmoc-D-ser(trt)-oh212688-51-261 % similar N-Fmoc-S-trityl-D-cysteine167015-11-459 % similar Fmoc-3-(4-pyridyl)-L-alanine169555-95-758 % similar Fmoc-L-4,4'-biphenylalanine199110-64-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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