(2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid

C₁₄H₁₈BrNO₄CAS 261165-02-0344.21 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

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

261165-02-0

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1Br)C(=O)O

InChIKey

XDJSTMCSOXSTGZ-NSHDSACASA-N

InChI

InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/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-2-bromophenylalanine

Work with (2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)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

Boc-2-methyl-D-phenylalanine80102-29-076 % similar Boc-2-chloro-L-phenylalanine114873-02-874 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-474 % similar Boc-D-tyr(2-br-Z)-OH81189-61-971 % similar Boc-L-2-trifluoromethylphe167993-21-771 % similar Boc-L-2-cyanophenylalanine216312-53-771 % similar Boc-D-2-cyanophenylalanine261380-28-371 % similar Boc-dl-phe-oh4530-18-171 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-4 Boc-3-bromo-D-phenylalanine261360-77-4 (S)-N-Boc-4-bromophenylalanine62129-39-9 Boc-L-3-bromophenylalanine82278-73-7

Elsewhere

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