ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate

C13H26N2O4 — CID 115638060

IUPACethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)C(C)(C)CO
InChIInChI=1S/C13H26N2O4/c1-5-19-12(18)7-6-8-14-11(17)9-15(4)13(2,3)10-16/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyUMHATZVIJIYOSK-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.15
Rot. Bonds9

About ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate

ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate (PubChem CID 115638060) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
PubChem CID115638060
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)C(C)(C)CO
InChIInChI=1S/C13H26N2O4/c1-5-19-12(18)7-6-8-14-11(17)9-15(4)13(2,3)10-16/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyUMHATZVIJIYOSK-UHFFFAOYSA-N
XLogP0.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.15
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

ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62013172
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
CID 62015098
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
N-carbamoyl-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetamide
CID 115638217
ethyl 4-[[2-[cyclobutyl(2-hydroxyethyl)amino]acetyl]amino]butanoate
CID 102676800
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate (CID 115638060) is ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(C)C(C)(C)CO.
What is the InChIKey of ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate?
The InChIKey is UMHATZVIJIYOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-19-12(18)7-6-8-14-11(17)9-15(4)13(2,3)10-16/h16H,5-10H2,1-4H3,(H,14,17).
What are the key properties of ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate?
ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate has a molecular weight of 274.36 g/mol, XLogP of 0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 115638060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).