3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid

C16H19Cl2NO4 — CID 119212281

IUPAC3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C16H19Cl2NO4/c17-13-2-1-11(9-14(13)18)10-15(20)19(6-3-16(21)22)12-4-7-23-8-5-12/h1-2,9,12H,3-8,10H2,(H,21,22)
InChIKeyQXYLUSGRFNVMOR-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.02
Rot. Bonds6

About 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212281) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID119212281
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C16H19Cl2NO4/c17-13-2-1-11(9-14(13)18)10-15(20)19(6-3-16(21)22)12-4-7-23-8-5-12/h1-2,9,12H,3-8,10H2,(H,21,22)
InChIKeyQXYLUSGRFNVMOR-UHFFFAOYSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid (CID 119212281) is 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCOCC1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is QXYLUSGRFNVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c17-13-2-1-11(9-14(13)18)10-15(20)19(6-3-16(21)22)12-4-7-23-8-5-12/h1-2,9,12H,3-8,10H2,(H,21,22).
What are the key properties of 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 360.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)acetyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).