4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid

C13H23N3O5 — CID 53273916

IUPAC4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-13(2,3)21-12(20)15-6-8-16(9-7-15)14-10(17)4-5-11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyZJUJGMZYLKSNDG-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.44
Rot. Bonds4

About 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid

4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid (PubChem CID 53273916) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid
PubChem CID53273916
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-13(2,3)21-12(20)15-6-8-16(9-7-15)14-10(17)4-5-11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyZJUJGMZYLKSNDG-UHFFFAOYSA-N
XLogP0.44
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid (CID 53273916) is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N1CCN(NC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZJUJGMZYLKSNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-13(2,3)21-12(20)15-6-8-16(9-7-15)14-10(17)4-5-11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid?
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53273916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).