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1-Ethyl (Αs)-Α-[[(1S)-1-Carboxy-5-[(2,2,2-Trifluoroacetyl)Amino]Pentyl]Amino]Benzenebutanoate
CAS: 116169-90-5 | C20H27F3N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116169-90-5
Molecular Formula:
C20H27F3N2O5
Molecular Mass:
432.44 g/mol
Names and Synonyms:
1-Ethyl (Αs)-Α-[[(1S)-1-Carboxy-5-[(2,2,2-Trifluoroacetyl)Amino]Pentyl]Amino]Benzenebutanoate
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)-
1-Ethyl (αS)-α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate
Identifiers:
SMILES:
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.44 g/mol | CAS Common Chemistry |
| 432.4390000000002 g/mol | RDKit | |
| 432.18720662399994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)OCC)CCC=1C=CC=CC1)CCCCNC(=O)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YNLDFNVDZZGPHE-HOTGVXAUSA-N | CAS Common Chemistry |
| Name | 1-Ethyl (αS)-α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.22000000000001 Ų | RDKit |
| LogP | 3.282800000000001 | RDKit |
| Molar Refractivity | 104.5803000000001 | RDKit |
