2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid

C18H24ClNO4 — CID 120977923

IUPAC2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)C1CCOCC1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4/c1-3-18(17(22)23,14-4-6-15(19)7-5-14)20-16(21)12(2)13-8-10-24-11-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBZYIRCOQGSHTHW-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.21
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid

2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid (PubChem CID 120977923) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
PubChem CID120977923
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)C1CCOCC1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4/c1-3-18(17(22)23,14-4-6-15(19)7-5-14)20-16(21)12(2)13-8-10-24-11-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBZYIRCOQGSHTHW-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118751
2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120686254
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
CID 120977929
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 120977684
2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid
CID 120688817

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid (CID 120977923) is 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid is CCC(NC(=O)C(C)C1CCOCC1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The InChIKey is BZYIRCOQGSHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-3-18(17(22)23,14-4-6-15(19)7-5-14)20-16(21)12(2)13-8-10-24-11-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid has a molecular weight of 353.85 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).