ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate

C15H30N2O4 — CID 62015098

IUPACethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(CCO)C(CC)CC
InChIInChI=1S/C15H30N2O4/c1-4-13(5-2)17(10-11-18)12-14(19)16-9-7-8-15(20)21-6-3/h13,18H,4-12H2,1-3H3,(H,16,19)
InChIKeyRTRCJUVZAGVHGU-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.93
Rot. Bonds12

About ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate

ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate (PubChem CID 62015098) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
PubChem CID62015098
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Nameethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(CCO)C(CC)CC
InChIInChI=1S/C15H30N2O4/c1-4-13(5-2)17(10-11-18)12-14(19)16-9-7-8-15(20)21-6-3/h13,18H,4-12H2,1-3H3,(H,16,19)
InChIKeyRTRCJUVZAGVHGU-UHFFFAOYSA-N
XLogP0.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.93
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-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
2-[2-hydroxyethyl(pentan-3-yl)amino]-N-propylacetamide
CID 62016057
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
ethyl 4-[[2-[cyclobutyl(2-hydroxyethyl)amino]acetyl]amino]butanoate
CID 102676800
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941
ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
CID 115638060
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62013172
ethyl 4-(pentanoylamino)butanoate
CID 60654722
3-[2-hydroxyethyl(pentan-3-yl)amino]propanehydrazide
CID 63585165
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
hydrazinyl 3-[2-hydroxyethyl(pentan-3-yl)amino]propanoate
CID 66338223
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate (CID 62015098) is ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(CCO)C(CC)CC.
What is the InChIKey of ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate?
The InChIKey is RTRCJUVZAGVHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-4-13(5-2)17(10-11-18)12-14(19)16-9-7-8-15(20)21-6-3/h13,18H,4-12H2,1-3H3,(H,16,19).
What are the key properties of ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate?
ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate has a molecular weight of 302.42 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate is sourced from PubChem (CID 62015098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).