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Molecule
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
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Basic Information
- CAS Registry Number
- 116169-90-5
- Molecular Formula
- C20H27F3N2O5
- Molecular Mass
- 432.44 g/mol
Identifiers
CAS Registry Number
116169-90-5
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
InChI Key
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
Names and Synonyms
- 1-Ethyl (Αs)-Α-[[(1S)-1-Carboxy-5-[(2,2,2-Trifluoroacetyl)Amino]Pentyl]Amino]Benzenebutanoate Systematic Name
- Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)- Synonym
- Benzenebutanoic acid, α-[[1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-, monoethyl ester, [S-(R*,R*)]- Synonym
- Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-, monoethyl ester, (αS)- Synonym
- 1-Ethyl (αS)-α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]benzenebutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.44 g/mol | CAS Common Chemistry |
| 432.4390000000002 g/mol | RDKit | |
| 432.439 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 |
| 108.22 Ų | RDKit | |
| LogP | 3.282800000000001 | RDKit |
| 3.2828 | RDKit | |
| Molar Refractivity | 104.5803000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 432.18720662399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 432.44 g/mol. Edit any field — others recompute live.
