methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate

C17H32N4O4 — CID 30738857

IUPACmethyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H32N4O4/c1-17(2,3)19-15(23)13-21-10-8-20(9-11-21)12-14(22)18-7-5-6-16(24)25-4/h5-13H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyFKUOSBBCXOGESW-UHFFFAOYSA-N
MW356.47 g/mol
LogP-0.41
Rot. Bonds8

About methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate (PubChem CID 30738857) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
PubChem CID30738857
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Namemethyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H32N4O4/c1-17(2,3)19-15(23)13-21-10-8-20(9-11-21)12-14(22)18-7-5-6-16(24)25-4/h5-13H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyFKUOSBBCXOGESW-UHFFFAOYSA-N
XLogP-0.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
CID 30965418
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
methyl 3-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 78913615
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
methyl 4-[[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
CID 8689645

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate (CID 30738857) is methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is FKUOSBBCXOGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-17(2,3)19-15(23)13-21-10-8-20(9-11-21)12-14(22)18-7-5-6-16(24)25-4/h5-13H2,1-4H3,(H,18,22)(H,19,23).
What are the key properties of methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 356.47 g/mol, XLogP of -0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 30738857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).