3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

C14H26N2O5 — CID 62853139

IUPAC3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CCCNC(=O)CN(CC)CC(C)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-16(9-11(3)14(19)20)10-12(17)15-8-6-7-13(18)21-5-2/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyAYSJGEGZCZJZSY-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.49
Rot. Bonds11

About 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62853139) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62853139
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CCCNC(=O)CN(CC)CC(C)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-16(9-11(3)14(19)20)10-12(17)15-8-6-7-13(18)21-5-2/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyAYSJGEGZCZJZSY-UHFFFAOYSA-N
XLogP0.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.49
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

3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 64575850
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82327238
3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
CID 82327249
3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55122915
ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
CID 115638060
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 2-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]acetate
CID 55207794
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (CID 62853139) is 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is CCOC(=O)CCCNC(=O)CN(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is AYSJGEGZCZJZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-16(9-11(3)14(19)20)10-12(17)15-8-6-7-13(18)21-5-2/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).