chempirical

(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid

C15H21NO4CAS 479064-96-5279.34 g/mol

Open in Covalent MOL file
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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

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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

4 names
  • (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid
  • 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 (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)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

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.

(3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-6Enantiomer

Similar compounds

(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 β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-878 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-477 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-877 % similar Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-277 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-069 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-968 % similar

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

Same formula

Boc-L-homophenylalanine100564-78-1 (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-7 Boc-L-2-methylphenylalanine114873-05-1 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 N-Cbz-N-methyl-L-leucine33099-08-0 Boc-N-methyl-L-phenylalanine37553-65-4

Elsewhere

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