(2S)-3-(3-Chloro-4-hydroxyphenyl)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid

C₂₄H₂₀ClNO₅CAS 478183-58-3437.88 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol

Properties

Molecular formula: C₂₄H₂₀ClNO₅
Molar mass: 437.88 g/mol
Exact mass: 437.1030 Da
logP: 4.78Crippen estimate
Polar surface area: 99.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

478183-58-3

SMILES

O=C(O)[C@H](Cc1ccc(O)c(Cl)c1)N=C(O)OCC1c2ccccc2-c2ccccc21

InChIKey

KHDGYTHHDSEGNQ-NRFANRHFSA-N

InChI

InChI=1S/C24H20ClNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1

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Names and synonyms

2 names

3-Chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine
L-Tyrosine, 3-chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-

Work with (2S)-3-(3-Chloro-4-hydroxyphenyl)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid

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

Fmoc-3,4-dichloro-D-phenylalanine177966-58-484 % similar Fmoc-3,4-dichloro-L-phenylalanine177966-59-584 % similar 3-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine220497-48-373 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-fluoro-D-phenylalanine198545-72-172 % similar Fmoc-L-phenylalanine35661-40-671 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,4-difluoro-L-phenylalanine198560-43-970 % similar Fmoc-L-3-methylphenylalanine211637-74-070 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1'-biphenyl]-4-yl)propanoic acid205526-38-169 % similar

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

Elsewhere

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