(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid

C21H22F3NO4 — CID 25115333

IUPAC(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m0/s1
InChIKeyONGCOQNJTQPHEJ-CPUXBYDOSA-N
MW409.40 g/mol
LogP4.68
Rot. Bonds9

About (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid (PubChem CID 25115333) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
PubChem CID25115333
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m0/s1
InChIKeyONGCOQNJTQPHEJ-CPUXBYDOSA-N
XLogP4.68
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid (CID 25115333) is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is ONGCOQNJTQPHEJ-CPUXBYDOSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 409.40 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 25115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).