β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid

C14H19NO4CAS 14676-01-8265.31 g/mol

Open in Covalent MOL file
OONHOOH
Carboxylic acid

Properties

Molecular formula
C14H19NO4
Molar mass
265.31 g/mol
Exact mass
265.1314 Da
Melting point
143–145 °C
logP
2.93Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

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
14676-01-8
SMILES
CC(C)(C)OC(O)=NC(CC(=O)O)c1ccccc1
InChIKey
JTNQFJPZRTURSI-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)

Weigh it out

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

Names and synonyms

10 names
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-
  • Hydrocinnamic acid, β-(carboxyamino)-, N-tert-butyl ester
  • 3-[N-(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid
  • 3-Phenyl-3-[N-(tert-butoxycarbonyl)amino]propionic acid
  • 3-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid
  • 3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-3-phenylpropanoic acid
  • Boc-DL-β-phenylalanine
  • β-[[(1,1-Dimethylethoxyl)carbonyl]amino]benzenepropanoic acid
  • 3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoicacid
  • 3-[[(tert-Butoxy)carbonyl]amino]-3-phenylpropanoic acid

Work with β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic 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.

(S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-5Defined stereoisomer (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-2Defined stereoisomer

Similar compounds

β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-079 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-578 % similar (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-4-fluorobenzenepropanoic acid479064-94-378 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-96-578 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-678 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-476 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-876 % similar Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-276 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-L-phenylalanine13734-34-4 N-Carbobenzoxy-dl-norleucine15027-13-1 N-tert-Butoxycarbonyl-D-phenylalanine18942-49-9 Diacetyl-N-phenyldiethanolamine19249-34-4 N-(Benzyloxycarbonyl)-6-aminohexanoic acid1947-00-8 Benzyloxycarbonyl-L-leucine2018-66-8

Elsewhere

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