2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid

C24H20Cl3NO4 — CID 134280822

IUPAC2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC(Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H20Cl3NO4/c25-17-7-9-18(10-8-17)32-22(16-6-11-19(26)20(27)13-16)14-23(29)28-21(24(30)31)12-15-4-2-1-3-5-15/h1-11,13,21-22H,12,14H2,(H,28,29)(H,30,31)
InChIKeyKMSCDCQJRIHLPV-UHFFFAOYSA-N
MW492.79 g/mol
LogP5.97
Rot. Bonds9

About 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid

2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134280822) has the molecular formula C24H20Cl3NO4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID134280822
Molecular FormulaC24H20Cl3NO4
Molecular Weight492.79 g/mol
Exact Mass491.05
IUPAC Name2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC(Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H20Cl3NO4/c25-17-7-9-18(10-8-17)32-22(16-6-11-19(26)20(27)13-16)14-23(29)28-21(24(30)31)12-15-4-2-1-3-5-15/h1-11,13,21-22H,12,14H2,(H,28,29)(H,30,31)
InChIKeyKMSCDCQJRIHLPV-UHFFFAOYSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
CID 145185611
2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867980
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 154808192
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 134280822) is 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid is O=C(CC(Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KMSCDCQJRIHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3NO4/c25-17-7-9-18(10-8-17)32-22(16-6-11-19(26)20(27)13-16)14-23(29)28-21(24(30)31)12-15-4-2-1-3-5-15/h1-11,13,21-22H,12,14H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 492.79 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134280822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).