4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid

C17H25NO4 — CID 175214762

IUPAC4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
SMILESCCOC(=O)CN(CCC(CC)C(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-15(17(20)21)10-11-18(13-16(19)22-4-2)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeyJQWRREGGJTUYBG-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.55
Rot. Bonds10

About 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid

4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid (PubChem CID 175214762) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
PubChem CID175214762
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
SMILESCCOC(=O)CN(CCC(CC)C(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-15(17(20)21)10-11-18(13-16(19)22-4-2)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeyJQWRREGGJTUYBG-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
CID 156632767
ethyl 2-[benzyl(pyrrolidin-1-ylmethyl)amino]acetate
CID 174861955

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid (CID 175214762) is 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid is CCOC(=O)CN(CCC(CC)C(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid?
The InChIKey is JQWRREGGJTUYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-15(17(20)21)10-11-18(13-16(19)22-4-2)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid?
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 175214762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).