(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

C19H16Cl2F3NO3 — CID 53341282

IUPAC(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3NO3/c20-14-6-3-12(16(21)9-14)8-17(26)25-15(10-18(27)28)7-11-1-4-13(5-2-11)19(22,23)24/h1-6,9,15H,7-8,10H2,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyXCHJCCICTPEZSG-HNNXBMFYSA-N
MW434.24 g/mol
LogP4.76
Rot. Bonds7

About (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 53341282) has the molecular formula C19H16Cl2F3NO3 and a molecular weight of 434.24 g/mol. Its IUPAC name is (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID53341282
Molecular FormulaC19H16Cl2F3NO3
Molecular Weight434.24 g/mol
Exact Mass433.05
IUPAC Name(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3NO3/c20-14-6-3-12(16(21)9-14)8-17(26)25-15(10-18(27)28)7-11-1-4-13(5-2-11)19(22,23)24/h1-6,9,15H,7-8,10H2,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyXCHJCCICTPEZSG-HNNXBMFYSA-N
XLogP4.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 53341282) is (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is XCHJCCICTPEZSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO3/c20-14-6-3-12(16(21)9-14)8-17(26)25-15(10-18(27)28)7-11-1-4-13(5-2-11)19(22,23)24/h1-6,9,15H,7-8,10H2,(H,25,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
(3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 434.24 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 53341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).