4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid

C17H25NO5 — CID 67447375

IUPAC4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
SMILESCCOC(CN(Cc1ccccc1)C(=O)CCC(=O)O)OCC
InChIInChI=1S/C17H25NO5/c1-3-22-17(23-4-2)13-18(15(19)10-11-16(20)21)12-14-8-6-5-7-9-14/h5-9,17H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeySQQJFKZTUIYULM-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.28
Rot. Bonds11

About 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid

4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid (PubChem CID 67447375) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
PubChem CID67447375
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
SMILESCCOC(CN(Cc1ccccc1)C(=O)CCC(=O)O)OCC
InChIInChI=1S/C17H25NO5/c1-3-22-17(23-4-2)13-18(15(19)10-11-16(20)21)12-14-8-6-5-7-9-14/h5-9,17H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeySQQJFKZTUIYULM-UHFFFAOYSA-N
XLogP2.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,2-diethoxyethyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 163240345
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 22574508
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
CID 67820332
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N',N'-dibenzylbutanediamide
CID 101024490
1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
CID 3779879
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 163240446

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid (CID 67447375) is 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid is CCOC(CN(Cc1ccccc1)C(=O)CCC(=O)O)OCC.
What is the InChIKey of 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid?
The InChIKey is SQQJFKZTUIYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-22-17(23-4-2)13-18(15(19)10-11-16(20)21)12-14-8-6-5-7-9-14/h5-9,17H,3-4,10-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid?
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67447375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).