(S)-3-((((9H-Fluoren-9-YL)methoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid

C₂₄H₂₀ClNO₄CAS 479064-91-0421.88 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₂₄H₂₀ClNO₄
Molar mass: 421.88 g/mol
Exact mass: 421.1081 Da
logP: 5.39Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
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

479064-91-0

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC(=O)O)C4=CC=C(C=C4)Cl

InChIKey

VDMPMJZDURHZTB-QFIPXVFZSA-N

InChI

InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

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Names and synonyms

1 names

Fmoc-(S)-3-amino-3-(4-chlorophenyl)propionic acid

Work with (S)-3-((((9H-Fluoren-9-YL)methoxy)carbonyl)amino)-3-(4-chlorophenyl)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

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.

(3R)-3-(4-Chlorophenyl)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid479064-92-1Enantiomer

Similar compounds

Fmoc-(S)-3-amino-3-phenylpropionic acid209252-15-382 % similar Fmoc-(R)-3-amino-3-phenylpropionic acid220498-02-282 % similar Fmoc-(S)-3-amino-3-(4-bromo-phenyl)-propionic acid220497-68-777 % similar Fmoc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid270596-43-571 % similar Fmoc-(R)-3-amino-3-(2-furyl)-propionic acid1217662-55-969 % similar Fmoc-(R)-3-amino-3-(3-pyridyl)-propionic acid511272-43-868 % similar Fmoc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-40-264 % similar (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpentanoic acid172695-33-964 % similar

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

Same formula

Fmoc-D-4-chlorophe142994-19-2 (S)-N-Fmoc-4-chlorophenylalanine175453-08-4 Fmoc-L-2-chlorophe198560-41-7 Fmoc-3-chloro-L-phenylalanine198560-44-0 Fmoc-2-chloro-D-phenylalanine205526-22-3 Fmoc-3-chloro-D-phenylalanine205526-23-4

Elsewhere

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