3-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

C15H21NO5CAS 96363-20-1295.34 g/mol

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OONHOOHO
CarbamateCarboxylic acidEther

Properties

Molecular formula
C15H21NO5
Molar mass
295.34 g/mol
Exact mass
295.1420 Da
logP
2.74Crippen estimate
Polar surface area
84.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
96363-20-1
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)OC
InChIKey
OPAAZWPTEYZZIW-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.27 (d, J = 7.7 Hz, 2H), 6.88 (d, J = 7.7 Hz, 2H), 5.42 (td, J = 7.0, 5.0 Hz, 1H), 4.80 (br d, J = 5.0 Hz, 1H), 3.80 (s, 3H), 3.01 (d, J = 7.0 Hz, 2H), 1.44 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 158.0, 156.3, 135.5, 128.0, 114.0, 77.0, 56.0, 52.2, 45.0, 28.7.
[M + H]+
[M + H]+ Calcd for C15H22NO5 296.1492
[M + Na]+
[M + Na]+ Calcd for C15H21NNaO5 318.1312
[M − H]−
[M − H]− Calcd for C15H20NO5 294.1347
Elemental analysis
Anal. Calcd for C15H21NO5: C, 61.00; H, 7.17; N, 4.74.

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Names and synonyms

1 name
  • 3-N-Boc-amino-3-(4-methoxyphenyl)propionic acid

Work with 3-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)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

Similar compounds

(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-96-575 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-675 % similar (S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-574 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-874 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-274 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-473 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-873 % similar 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-773 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate124605-42-1 Boc-D-ser-obzl141527-78-8 O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine1676-75-1 Boc-homo-L-tyrosine198473-94-8 N-tert-Butoxycarbonyl-O-benzylserine23680-31-1 3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid284493-53-4 Boc-tyr-OMe4326-36-7 (R)-3-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid47173-80-8

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