chempirical

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

C15H21NO5CAS 96363-20-1295.34 g/mol

Open in Covalent MOL file
OOHNOHOO
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. Search the SDS library

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)

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Names and synonyms

1 names
  • 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

(S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-574 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-274 % similar 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-773 % similar (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-973 % similar Boc-O-methyl-L-tyrosine53267-93-956 % similar Boc-D-tyr(me)-oh68856-96-256 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-654 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid158851-30-053 % 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

Elsewhere

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