chempirical

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

C15H21NO4CAS 101555-61-7279.34 g/mol

Open in Covalent MOL file
OONHOOH
Carboxylic acid

Properties

Molecular formula
C15H21NO4
Molar mass
279.34 g/mol
Exact mass
279.1471 Da
logP
2.80Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
101555-61-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey
ACKWQHCPHJQANL-GFCCVEGCSA-N
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1

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

Names and synonyms

6 names
  • Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
  • Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-
  • (+)-(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid
  • (R)-3-(tert-Butoxycarbonylamino)-4-phenylbutanoic acid
  • (3R)-3-[[(tert-Butoxy)carbonyl]amino]-4-phenylbutanoic acid
  • (3R)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

Work with (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic 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 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 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-96-5 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-97-6 Metalaxyl57837-19-1

Elsewhere

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