ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate

C13H26N2O3 — CID 60677364

IUPACethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-11(16)8-7-9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)
InChIKeyPELNMKNWJNRAPW-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds7

About ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate

ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate (PubChem CID 60677364) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
PubChem CID60677364
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-11(16)8-7-9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)
InChIKeyPELNMKNWJNRAPW-UHFFFAOYSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671920
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
2-(3-aminopropylamino)-N-tert-butylpropanamide
CID 62274878
ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60720402
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61464453
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
CID 113406977
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate
CID 2249254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate (CID 60677364) is ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate is CCOC(=O)CCCNC(C)C(=O)NC(C)(C)C.
What is the InChIKey of ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate?
The InChIKey is PELNMKNWJNRAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-18-11(16)8-7-9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17).
What are the key properties of ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate?
ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate is sourced from PubChem (CID 60677364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).