3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid

C19H17ClN2O3 — CID 67360113

IUPAC3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
SMILESN#Cc1ccc(CC(CC(=O)O)NC(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClN2O3/c20-16-3-1-2-15(8-16)10-18(23)22-17(11-19(24)25)9-13-4-6-14(12-21)7-5-13/h1-8,17H,9-11H2,(H,22,23)(H,24,25)
InChIKeyMGLVSUGOADZJFS-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.96
Rot. Bonds7

About 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid

3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid (PubChem CID 67360113) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
PubChem CID67360113
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
SMILESN#Cc1ccc(CC(CC(=O)O)NC(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClN2O3/c20-16-3-1-2-15(8-16)10-18(23)22-17(11-19(24)25)9-13-4-6-14(12-21)7-5-13/h1-8,17H,9-11H2,(H,22,23)(H,24,25)
InChIKeyMGLVSUGOADZJFS-UHFFFAOYSA-N
XLogP2.96
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid
CID 67361893
4-(3-chlorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 67362285
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(2-methylphenyl)butanoic acid
CID 67361266
(3R)-3-[[2-(3-chlorophenyl)acetyl]amino]-5-phenylpentanoic acid
CID 53340951
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
N-[(3-chlorophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 2710123
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid?
The IUPAC name of 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid (CID 67360113) is 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid is N#Cc1ccc(CC(CC(=O)O)NC(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid?
The InChIKey is MGLVSUGOADZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c20-16-3-1-2-15(8-16)10-18(23)22-17(11-19(24)25)9-13-4-6-14(12-21)7-5-13/h1-8,17H,9-11H2,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid?
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid has a molecular weight of 356.81 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid is sourced from PubChem (CID 67360113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).