Boc-L-3-bromophenylalanine

C₁₄H₁₈BrNO₄CAS 82278-73-7344.21 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₄H₁₈BrNO₄
Molar mass: 344.21 g/mol
Exact mass: 343.0419 Da
logP: 2.97Crippen 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

82278-73-7

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)Br)C(=O)O

InChIKey

FBUDYESOPLBQIR-NSHDSACASA-N

InChI

InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(S)-N-Boc-3-bromophenylalanine

Work with Boc-L-3-bromophenylalanine

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.

3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-4Enantiomer

Similar compounds

Boc-3-methyl-L-phenylalanine114873-06-275 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-275 % similar Boc-3-chloro-D-phenylalanine80102-25-675 % similar Boc-dl-phe-oh4530-18-173 % similar Boc-3-(2-naphthyl)-L-alanine58438-04-369 % similar (2S)-2-(((tert-Butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid80741-39-569 % similar Boc-L-3-nitrophenylalanine131980-29-567 % similar Boc-3-Nitro-D-phenylalanine158741-21-067 % similar

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

Same formula

(2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid261165-02-0 (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-4 (S)-N-Boc-4-bromophenylalanine62129-39-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook