chempirical

(αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid

C13H18N2O4CAS 98266-33-2266.30 g/mol

Open in Covalent MOL file
OONHNOHO
Carboxylic acid

Properties

Molecular formula
C13H18N2O4
Molar mass
266.30 g/mol
Exact mass
266.1267 Da
Melting point
113–115 °C
logP
1.81Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
98266-33-2
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccnc1)C(=O)O
InChIKey
JLBCSWWZSSVXRQ-SNVBAGLBSA-N
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

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Names and synonyms

3 names
  • 3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)-
  • 3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-
  • 3-Pyridinepropanoic acid α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)-

Work with (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic 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

N-tert-Butoxycarbonyl-D-phenylalanine18942-49-975 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-268 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-L-phenylalanine114873-01-767 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-967 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-967 % similar Boc-L-tyrosine3978-80-167 % similar 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-465 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-865 % similar

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

Same formula

Boc-3-(3-pyridyl)-L-alanine117142-26-4 Diethyl bis(2-cyanoethyl)malonate1444-05-9 Musk tibetene145-39-1 N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-6

Elsewhere

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