2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

C17H18ClN3O5 — CID 120977685

IUPAC2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5/c1-3-17(15(24)25,11-4-6-12(18)7-5-11)19-13(22)10-21-9-8-14(23)20(2)16(21)26/h4-9H,3,10H2,1-2H3,(H,19,22)(H,24,25)
InChIKeyDEMHBCZWNCXHNW-UHFFFAOYSA-N
MW379.80 g/mol
LogP0.71
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 120977685) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID120977685
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Name2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5/c1-3-17(15(24)25,11-4-6-12(18)7-5-11)19-13(22)10-21-9-8-14(23)20(2)16(21)26/h4-9H,3,10H2,1-2H3,(H,19,22)(H,24,25)
InChIKeyDEMHBCZWNCXHNW-UHFFFAOYSA-N
XLogP0.71
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-2-ethylbutyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60621687
2,2-dimethyl-3-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 81368356
2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 120977793
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-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
CID 120977860
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60573556
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-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 120977684

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 120977685) is 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cn1ccc(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DEMHBCZWNCXHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-3-17(15(24)25,11-4-6-12(18)7-5-11)19-13(22)10-21-9-8-14(23)20(2)16(21)26/h4-9H,3,10H2,1-2H3,(H,19,22)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 379.80 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120977685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).