(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid

C22H23F4NO5 — CID 58646582

IUPAC(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@@H](C)C(=O)NCc2cc(F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H23F4NO5/c1-3-31-19(21(29)30)10-14-4-6-18(7-5-14)32-13(2)20(28)27-12-15-8-16(22(24,25)26)11-17(23)9-15/h4-9,11,13,19H,3,10,12H2,1-2H3,(H,27,28)(H,29,30)/t13-,19-/m0/s1
InChIKeyXSYXBYXPKMFDIU-DJJJIMSYSA-N
MW457.42 g/mol
LogP3.96
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid (PubChem CID 58646582) has the molecular formula C22H23F4NO5 and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
PubChem CID58646582
Molecular FormulaC22H23F4NO5
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@@H](C)C(=O)NCc2cc(F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H23F4NO5/c1-3-31-19(21(29)30)10-14-4-6-18(7-5-14)32-13(2)20(28)27-12-15-8-16(22(24,25)26)11-17(23)9-15/h4-9,11,13,19H,3,10,12H2,1-2H3,(H,27,28)(H,29,30)/t13-,19-/m0/s1
InChIKeyXSYXBYXPKMFDIU-DJJJIMSYSA-N
XLogP3.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 10048817
2-(4-bromophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55596800
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 10366032
2-(4-fluorophenoxy)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 43042680
(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 69418224
N-[[4-(ethoxymethyl)phenyl]methyl]-2-(4-fluorophenoxy)propanamide
CID 46447315
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2R)-3,3,3-trifluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenylpropanamide
CID 143689186
(2S)-2-(3-methoxyphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100704874
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)propanamide
CID 28567347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid (CID 58646582) is (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid is CCO[C@@H](Cc1ccc(O[C@@H](C)C(=O)NCc2cc(F)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid?
The InChIKey is XSYXBYXPKMFDIU-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H23F4NO5/c1-3-31-19(21(29)30)10-14-4-6-18(7-5-14)32-13(2)20(28)27-12-15-8-16(22(24,25)26)11-17(23)9-15/h4-9,11,13,19H,3,10,12H2,1-2H3,(H,27,28)(H,29,30)/t13-,19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 457.42 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 58646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).