Boc-2-chloro-L-phenylalanine

C14H18ClNO4CAS 114873-02-8299.75 g/mol

Open in Covalent MOL file
OONHClOHO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C14H18ClNO4
Molar mass
299.75 g/mol
Exact mass
299.0924 Da
logP
2.86Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
114873-02-8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1Cl)C(=O)O
InChIKey
TUUQJNHCVFJMPU-NSHDSACASA-N
InChI
InChI=1S/C14H18ClNO4/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

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Names and synonyms

1 names
  • Boc-L-2-chlorophe

Work with Boc-2-chloro-L-phenylalanine

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.

(R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-4Enantiomer

Similar compounds

(2S)-2-(((tert-Butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid80741-39-575 % similar (2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid261165-02-074 % similar Boc-2-methyl-D-phenylalanine80102-29-074 % similar Boc-L-2-trifluoromethylphe167993-21-770 % similar Boc-L-2-cyanophenylalanine216312-53-770 % similar Boc-D-2-cyanophenylalanine261380-28-370 % similar Boc-dl-phe-oh4530-18-169 % similar Boc-3-(2-naphthyl)-L-alanine58438-04-368 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-3-chloro-L-phenylalanine114873-03-9 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-8 (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-9 Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-2 N-Boc-4-chloro-D-phenylalanine57292-44-1 Boc-L-4-chlorophe68090-88-0 Boc-3-chloro-D-phenylalanine80102-25-6

Elsewhere

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