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

C19H16Cl2N2O3 — CID 67361893

IUPAC(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid
SMILESN#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O3/c20-16-6-5-14(8-17(16)21)9-18(24)23-15(10-19(25)26)7-12-1-3-13(11-22)4-2-12/h1-6,8,15H,7,9-10H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyGAPHSABXWWBISN-HNNXBMFYSA-N
MW391.25 g/mol
LogP3.61
Rot. Bonds7

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

(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid (PubChem CID 67361893) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid
PubChem CID67361893
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid
SMILESN#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O3/c20-16-6-5-14(8-17(16)21)9-18(24)23-15(10-19(25)26)7-12-1-3-13(11-22)4-2-12/h1-6,8,15H,7,9-10H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyGAPHSABXWWBISN-HNNXBMFYSA-N
XLogP3.61
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
CID 67360113
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
CID 118438240
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanediamide
CID 47140929
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
N-(1-chloro-3-methoxypropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 106182352

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid?
The IUPAC name of (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid (CID 67361893) is (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid is N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid?
The InChIKey is GAPHSABXWWBISN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c20-16-6-5-14(8-17(16)21)9-18(24)23-15(10-19(25)26)7-12-1-3-13(11-22)4-2-12/h1-6,8,15H,7,9-10H2,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid?
(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid has a molecular weight of 391.25 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 67361893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).