(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid

C22H24F3NO5 — CID 10048817

IUPAC(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24F3NO5/c1-3-30-19(21(28)29)12-15-6-10-18(11-7-15)31-14(2)20(27)26-13-16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19H,3,12-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,19+/m1/s1
InChIKeyOWCYFHDBIYPBTI-KUHUBIRLSA-N
MW439.43 g/mol
LogP3.82
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid (PubChem CID 10048817) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
PubChem CID10048817
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24F3NO5/c1-3-30-19(21(28)29)12-15-6-10-18(11-7-15)31-14(2)20(27)26-13-16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19H,3,12-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,19+/m1/s1
InChIKeyOWCYFHDBIYPBTI-KUHUBIRLSA-N
XLogP3.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
CID 58646582
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 10366032
(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 69418224
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
2-(4-fluorophenoxy)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 43042680
(2R)-2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 93234508
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
N-[[4-(ethoxymethyl)phenyl]methyl]-2-(4-fluorophenoxy)propanamide
CID 46447315
3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 142694214
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid (CID 10048817) is (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid is CCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid?
The InChIKey is OWCYFHDBIYPBTI-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-3-30-19(21(28)29)12-15-6-10-18(11-7-15)31-14(2)20(27)26-13-16-4-8-17(9-5-16)22(23,24)25/h4-11,14,19H,3,12-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 439.43 g/mol, XLogP of 3.82, 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-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 10048817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).