3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid

C11H22N2O4 — CID 55122563

IUPAC3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
SMILESCCOCCNC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-13(9(3)8-10(14)15)11(16)12-6-7-17-5-2/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyDSZRBGYWNFLYKM-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.92
Rot. Bonds8

About 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid

3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid (PubChem CID 55122563) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
PubChem CID55122563
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
SMILESCCOCCNC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-13(9(3)8-10(14)15)11(16)12-6-7-17-5-2/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyDSZRBGYWNFLYKM-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
CID 62828246
3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
CID 62827325
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
3-(2-ethoxyethyl)-1-methyl-1-(4-methylpentan-2-yl)urea
CID 71940713
N-(2-ethoxyethyl)-3-methylbutanamide
CID 58439580
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 106420546
3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
CID 62825560
3-[ethyl(2-piperidin-1-ylpropylcarbamoyl)amino]butanoic acid
CID 62827708
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid (CID 55122563) is 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid is CCOCCNC(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid?
The InChIKey is DSZRBGYWNFLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-13(9(3)8-10(14)15)11(16)12-6-7-17-5-2/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid?
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 55122563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).