chempirical

(R)-2-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)acetic acid

C13H16ClNO4CAS 53994-85-7285.72 g/mol

Open in Covalent MOL file
OONHClOOH
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C13H16ClNO4
Molar mass
285.72 g/mol
Exact mass
285.0768 Da
logP
2.99Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Rin 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
53994-85-7
SMILES
CC(C)(C)OC(=O)N[C@H](C1=CC=C(C=C1)Cl)C(=O)O
InChIKey
ZZONJNNLTAGSHB-SNVBAGLBSA-N
InChI
InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

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Names and synonyms

1 names
  • N-Boc-(4'-chlorophenyl)glycine

Work with (R)-2-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)acetic 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-D-phenylglycine33125-05-276 % similar tert-Butoxycarbonylamino-phenyl-acetic acid3601-66-976 % similar Boc-L-4-chlorophe68090-88-065 % similar (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-962 % similar Boc-L-3,3-diphenylalanine138662-63-257 % similar (R)-2-((tert-Butoxycarbonyl)amino)-2-(2-methoxyphenyl)acetic acid1217786-73-657 % similar Boc-3-chloro-D-phenylalanine80102-25-656 % similar (2R,3S)-Boc-3-phenylisoserine145514-62-155 % similar

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

Elsewhere

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