2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid

C12H24N2O4 — CID 115430890

IUPAC2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
SMILESCCOCCNC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-12(5-2,10(15)16)9-14-11(17)13-7-8-18-6-3/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyQTAJLIDUJGSXMV-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.21
Rot. Bonds9

About 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid

2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid (PubChem CID 115430890) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
PubChem CID115430890
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
SMILESCCOCCNC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-12(5-2,10(15)16)9-14-11(17)13-7-8-18-6-3/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyQTAJLIDUJGSXMV-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
2-[[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]methyl]-2-methylbutanoic acid
CID 106239228
2-(2-ethoxyethoxymethyl)-2-ethylpentanoic acid
CID 90299737
1-(2-ethoxyethyl)-3-(3-hydroxybutyl)urea
CID 111337128
2-hydroxy-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-methylpropanoic acid
CID 66175532
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533
2-[(2-ethoxyethylcarbamoylamino)methyl]pentanoic acid
CID 65223178
2-(2-ethoxyethylcarbamoylamino)-2-phenylpropanoic acid
CID 43457126
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid (CID 115430890) is 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid is CCOCCNC(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid?
The InChIKey is QTAJLIDUJGSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-12(5-2,10(15)16)9-14-11(17)13-7-8-18-6-3/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid?
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).