2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid

C17H23ClN2O4 — CID 120977719

IUPAC2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
SMILESCCCNC(=O)CCC(=O)NC(CC)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-3-11-19-14(21)9-10-15(22)20-17(4-2,16(23)24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJKEKOTXVOBEYRN-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.45
Rot. Bonds9

About 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid (PubChem CID 120977719) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
PubChem CID120977719
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
SMILESCCCNC(=O)CCC(=O)NC(CC)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-3-11-19-14(21)9-10-15(22)20-17(4-2,16(23)24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJKEKOTXVOBEYRN-UHFFFAOYSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
CID 120977860
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 120977669
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid (CID 120977719) is 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid is CCCNC(=O)CCC(=O)NC(CC)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The InChIKey is JKEKOTXVOBEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-11-19-14(21)9-10-15(22)20-17(4-2,16(23)24)12-5-7-13(18)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid has a molecular weight of 354.83 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 120977719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).