4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid

C20H34N2O6 — CID 17093824

IUPAC4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CCC(=O)O
InChIInChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-14-28-19(26)15-16-20(27)21-12-13-22(16)17(23)10-11-18(24)25/h16H,2-15H2,1H3,(H,21,27)(H,24,25)
InChIKeyHDZRWWVCUXJJAJ-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.25
Rot. Bonds14

About 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid

4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 17093824) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
PubChem CID17093824
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CCC(=O)O
InChIInChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-14-28-19(26)15-16-20(27)21-12-13-22(16)17(23)10-11-18(24)25/h16H,2-15H2,1H3,(H,21,27)(H,24,25)
InChIKeyHDZRWWVCUXJJAJ-UHFFFAOYSA-N
XLogP2.25
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
2-(1-octanoyl-3-oxopiperazin-2-yl)acetic acid
CID 62032428
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
decyl 2-[1-[3-(2-chlorophenyl)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17179058
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid (CID 17093824) is 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is HDZRWWVCUXJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-14-28-19(26)15-16-20(27)21-12-13-22(16)17(23)10-11-18(24)25/h16H,2-15H2,1H3,(H,21,27)(H,24,25).
What are the key properties of 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 398.50 g/mol, XLogP of 2.25, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 17093824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).