(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid

C19H18F3NO5 — CID 119366611

IUPAC(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccccc1OCC(F)(F)F)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-28-16-9-5-4-8-15(16)27-11-17(24)23-14(18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyOGCFKKQCVAUGGQ-AWEZNQCLSA-N
MW397.35 g/mol
LogP2.82
Rot. Bonds9

About (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid

(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid (PubChem CID 119366611) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
PubChem CID119366611
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccccc1OCC(F)(F)F)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-28-16-9-5-4-8-15(16)27-11-17(24)23-14(18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyOGCFKKQCVAUGGQ-AWEZNQCLSA-N
XLogP2.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877668
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129
(2S)-2-[[(2S)-2-[(2-phenanthren-9-yloxyacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 122366199
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
(2S)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781042
(2R)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781041

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid (CID 119366611) is (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid is O=C(COc1ccccc1OCC(F)(F)F)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid?
The InChIKey is OGCFKKQCVAUGGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)12-28-16-9-5-4-8-15(16)27-11-17(24)23-14(18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 397.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 119366611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).