chempirical

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid

C15H21NO4CAS 479064-96-5279.34 g/mol

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Carboxylic acid

Properties

Molecular formula
C15H21NO4
Molar mass
279.34 g/mol
Exact mass
279.1471 Da
logP
3.24Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
479064-96-5
SMILES
Cc1ccc([C@H](CC(=O)O)N=C(O)OC(C)(C)C)cc1
InChIKey
MBWMIEZHOLGJBM-LBPRGKRZSA-N
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

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Names and synonyms

3 names
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (βS)-
  • (S)-3-((tert-Butoxycarbonyl)amino)-3-(p-tolyl)propanoicacid
  • (3S)-3-[[(tert-Butoxy)carbonyl]amino]-3-(4-methylphenyl)propanoic acid

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic 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

Same formula

Boc-L-homophenylalanine100564-78-1 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-7 N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-phenylalanine114873-05-1 Boc-3-methyl-L-phenylalanine114873-06-2 (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-2 N,N-Bis(2-hydroxyethyl)-3-methylaniline diacetate21615-36-1 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-97-6 Metalaxyl57837-19-1

Elsewhere

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