1-Ethyl (αS)-α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate

C20H27F3N2O5CAS 116169-90-5432.44 g/mol

Open in Covalent MOL file
OONHNHOFFFOOH
Alkyl halideCarboxylic acidEsterSecondary amine

Properties

Molecular formula
C20H27F3N2O5
Molar mass
432.44 g/mol
Exact mass
432.1872 Da
logP
3.28Crippen estimate
Polar surface area
108.2 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
13
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
116169-90-5
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
InChIKey
YNLDFNVDZZGPHE-HOTGVXAUSA-N
InChI
InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1

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Names and synonyms

3 names
  • Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-
  • Benzenebutanoic acid, α-[[1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-, monoethyl ester, [S-(R*,R*)]-
  • Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-, monoethyl ester, (αS)-

Work with 1-Ethyl (αS)-α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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