3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid

C20H19Cl2NO5 — CID 20758732

IUPAC3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
SMILESCC(C=O)C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H19Cl2NO5/c1-12(10-24)19(25)23-18(20(26)27)9-13-5-7-14(8-6-13)28-11-15-16(21)3-2-4-17(15)22/h2-8,10,12,18H,9,11H2,1H3,(H,23,25)(H,26,27)
InChIKeyCAFWMDVBIGSWGB-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.52
Rot. Bonds9

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid (PubChem CID 20758732) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
PubChem CID20758732
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
SMILESCC(C=O)C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H19Cl2NO5/c1-12(10-24)19(25)23-18(20(26)27)9-13-5-7-14(8-6-13)28-11-15-16(21)3-2-4-17(15)22/h2-8,10,12,18H,9,11H2,1H3,(H,23,25)(H,26,27)
InChIKeyCAFWMDVBIGSWGB-UHFFFAOYSA-N
XLogP3.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880366
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-methylpropan-2-amine
CID 115494711
2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 23440110

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid (CID 20758732) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid is CC(C=O)C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid?
The InChIKey is CAFWMDVBIGSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-12(10-24)19(25)23-18(20(26)27)9-13-5-7-14(8-6-13)28-11-15-16(21)3-2-4-17(15)22/h2-8,10,12,18H,9,11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid?
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid has a molecular weight of 424.28 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid is sourced from PubChem (CID 20758732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).