4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid

C15H25NO8 — CID 58703850

IUPAC4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(CCC(=O)O)C(=O)OCC
InChIInChI=1S/C15H25NO8/c1-4-22-13(19)9-16(10-14(20)23-5-2)11(7-8-12(17)18)15(21)24-6-3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyJXEGHLXIJLFHMK-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.21
Rot. Bonds12

About 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid

4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 58703850) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID58703850
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(CCC(=O)O)C(=O)OCC
InChIInChI=1S/C15H25NO8/c1-4-22-13(19)9-16(10-14(20)23-5-2)11(7-8-12(17)18)15(21)24-6-3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyJXEGHLXIJLFHMK-UHFFFAOYSA-N
XLogP0.21
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
ethyl 2-[(2-amino-2-oxoethyl)-ethylamino]pentanoate
CID 103102891
(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid
CID 131858946
ethyl 2-[(1-amino-1-oxobutan-2-yl)-propylamino]acetate
CID 62899515
diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 58695040
diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
CID 162410505
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
ethyl 2-[bis(2-hydroxyethyl)amino]pentanoate
CID 83040661
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 58703850) is 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CN(CC(=O)OCC)C(CCC(=O)O)C(=O)OCC.
What is the InChIKey of 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is JXEGHLXIJLFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO8/c1-4-22-13(19)9-16(10-14(20)23-5-2)11(7-8-12(17)18)15(21)24-6-3/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid?
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 347.36 g/mol, XLogP of 0.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 58703850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).