(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

C₁₄H₁₈ClNO₄CAS 479064-90-9299.75 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₄H₁₈ClNO₄
Molar mass: 299.75 g/mol
Exact mass: 299.0924 Da
logP: 3.38Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

479064-90-9

SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC=C(C=C1)Cl

InChIKey

ZPXVKCUGZBGIBW-NSHDSACASA-N

InChI

InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

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Names and synonyms

1 names

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

Work with (S)-3-((tert-Butoxycarbonyl)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.

(βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid479064-93-2Enantiomer 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-8Stereo not defined

Similar compounds

(S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-576 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-276 % similar 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-775 % similar 3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid284493-53-465 % similar (R)-2-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)acetic acid53994-85-762 % similar (S)-3-((((9H-Fluoren-9-YL)methoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-91-062 % similar (3R)-3-(4-Chlorophenyl)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid479064-92-162 % similar Boc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-39-960 % similar

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

Same formula

Boc-2-chloro-L-phenylalanine114873-02-8 Boc-3-chloro-L-phenylalanine114873-03-9 N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-1 Boc-L-4-chlorophe68090-88-0 (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-4 Boc-3-chloro-D-phenylalanine80102-25-6

Elsewhere

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