N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine

C₄₀H₃₃N₃O₄CAS 109425-51-6619.72 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₄₀H₃₃N₃O₄
Molar mass: 619.72 g/mol
Exact mass: 619.2471 Da
Melting point: 145 °C
logP: 7.46Crippen estimate
Polar surface area: 96.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109425-51-6

SMILES

O=C(O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N=C(O)OCC1c2ccccc2-c2ccccc21

InChIKey

XXMYDXUIZKNHDT-QNGWXLTQSA-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-/m0/s1

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Names and synonyms

3 names

L-Histidine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-
(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid

Work with N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-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

(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-pyridinepropanoic acid185379-40-266 % similar Fmoc-L-phenylalanine35661-40-663 % similar (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid205528-32-163 % similar (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid205528-33-263 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-(triphenylmethyl)-L-serine111061-56-463 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-S-(triphenylmethyl)-L-cysteine103213-32-760 % similar (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino][1,1′-biphenyl]-4-propanoic acid205526-38-159 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-asparagine132388-59-158 % similar

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

Same formula

N-Fmoc-N'-trityl-D-histidine135610-90-1

Elsewhere

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