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

C19H17ClF3NO3 — CID 67361324

IUPAC(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3/c20-14-7-5-12(6-8-14)9-15(11-18(26)27)24-17(25)10-13-3-1-2-4-16(13)19(21,22)23/h1-8,15H,9-11H2,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyGOKBFKLAGSSQBE-HNNXBMFYSA-N
MW399.80 g/mol
LogP4.10
Rot. Bonds7

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

(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (PubChem CID 67361324) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
PubChem CID67361324
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3/c20-14-7-5-12(6-8-14)9-15(11-18(26)27)24-17(25)10-13-3-1-2-4-16(13)19(21,22)23/h1-8,15H,9-11H2,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyGOKBFKLAGSSQBE-HNNXBMFYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 109387993
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 87370516
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
3-[(4-chlorophenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109021889

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (CID 67361324) is (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The InChIKey is GOKBFKLAGSSQBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c20-14-7-5-12(6-8-14)9-15(11-18(26)27)24-17(25)10-13-3-1-2-4-16(13)19(21,22)23/h1-8,15H,9-11H2,(H,24,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid has a molecular weight of 399.80 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 67361324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).