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

C14H18ClNO4CAS 479064-90-9299.75 g/mol

Open in Covalent MOL file
OONHOOHCl
Aryl halideCarbamateCarboxylic 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 Ų
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

Weigh it out

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

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.

Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic 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-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid96363-20-173 % 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

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-Boc-4-chloro-D-phenylalanine57292-44-1 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

PubChem CAS Common Chemistry NIST WebBook