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

Alkyl halide Carboxylic acid Ester Secondary 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 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 13
Stereocentres: S, Sin SMILES atom order

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

Weigh it out

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

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

Similar compounds

N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-258 % similar Cilazapril88768-40-554 % similar Cilazapril monohydrate92077-78-652 % similar Enalapril75847-73-350 % similar Trandolapril87679-37-649 % similar Ramipril87333-19-548 % similar Quinapril85441-61-846 % similar Imidapril89371-37-946 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook