2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate

C15H28N4O5 — CID 141168513

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(N)=O)CC1
InChIInChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)17-19-8-6-18(7-9-19)10-11-23-13(21)5-4-12(16)20/h4-11H2,1-3H3,(H2,16,20)(H,17,22)
InChIKeyCBBLLAVTCJAJQI-UHFFFAOYSA-N
MW344.41 g/mol
LogP-0.15
Rot. Bonds7

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate (PubChem CID 141168513) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate
PubChem CID141168513
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(N)=O)CC1
InChIInChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)17-19-8-6-18(7-9-19)10-11-23-13(21)5-4-12(16)20/h4-11H2,1-3H3,(H2,16,20)(H,17,22)
InChIKeyCBBLLAVTCJAJQI-UHFFFAOYSA-N
XLogP-0.15
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate (CID 141168513) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate is CC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(N)=O)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate?
The InChIKey is CBBLLAVTCJAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)17-19-8-6-18(7-9-19)10-11-23-13(21)5-4-12(16)20/h4-11H2,1-3H3,(H2,16,20)(H,17,22).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate has a molecular weight of 344.41 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate is sourced from PubChem (CID 141168513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).