Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid

C15H20ClNO4CAS 218608-95-8313.78 g/mol

Open in Covalent MOL file
OONHClOHO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C15H20ClNO4
Molar mass
313.78 g/mol
Exact mass
313.1081 Da
logP
3.25Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
218608-95-8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1Cl)CC(=O)O
InChIKey
UBRPCCFLMVZEKN-NSHDSACASA-N
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Boc-(S)-3-amino-4-(2-chloro-phenyl)-butyric acid

Work with Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric 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.

Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-6Enantiomer

Similar compounds

(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid269396-53-479 % similar Boc-(S)-3-amino-4-(2,4-dichloro-phenyl)-butyric acid270063-48-479 % similar Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid219297-09-377 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-672 % similar Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid270065-74-271 % similar Fmoc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid268734-29-868 % similar Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-667 % similar Boc-2-chloro-L-phenylalanine114873-02-867 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid218608-96-9 Boc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-39-9 (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-4 Salinosporamide A437742-34-2

Elsewhere

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