(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

C22H17F3N2O3 — CID 58753571

IUPAC(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)18-8-2-6-16(12-18)15-5-1-7-17(11-15)20(28)27-19(21(29)30)10-14-4-3-9-26-13-14/h1-9,11-13,19H,10H2,(H,27,28)(H,29,30)/t19-/m0/s1
InChIKeyCVANZKIKIIYJIL-IBGZPJMESA-N
MW414.38 g/mol
LogP4.19
Rot. Bonds6

About (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58753571) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58753571
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)18-8-2-6-16(12-18)15-5-1-7-17(11-15)20(28)27-19(21(29)30)10-14-4-3-9-26-13-14/h1-9,11-13,19H,10H2,(H,27,28)(H,29,30)/t19-/m0/s1
InChIKeyCVANZKIKIIYJIL-IBGZPJMESA-N
XLogP4.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58753571) is (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1cccnc1)C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is CVANZKIKIIYJIL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)18-8-2-6-16(12-18)15-5-1-7-17(11-15)20(28)27-19(21(29)30)10-14-4-3-9-26-13-14/h1-9,11-13,19H,10H2,(H,27,28)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 414.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-pyridin-3-yl-2-[[3-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58753571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).