3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid

C15H19Cl2NO3 — CID 119351201

IUPAC3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)NCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO3/c1-3-15(4-2,14(21)18-8-7-13(19)20)10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyMTDKKGYYTMGSFW-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.64
Rot. Bonds7

About 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid

3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid (PubChem CID 119351201) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
PubChem CID119351201
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)NCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO3/c1-3-15(4-2,14(21)18-8-7-13(19)20)10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyMTDKKGYYTMGSFW-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid (CID 119351201) is 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid is CCC(CC)(C(=O)NCCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The InChIKey is MTDKKGYYTMGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-3-15(4-2,14(21)18-8-7-13(19)20)10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid has a molecular weight of 332.23 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 119351201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).