4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid

C13H24N2O5 — CID 64576045

IUPAC4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOC(=O)CCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-4-20-11(18)6-5-9-14-12(19)15-13(2,3)8-7-10(16)17/h4-9H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyFQNJQZUERADIIF-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.27
Rot. Bonds9

About 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid

4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 64576045) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID64576045
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOC(=O)CCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-4-20-11(18)6-5-9-14-12(19)15-13(2,3)8-7-10(16)17/h4-9H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyFQNJQZUERADIIF-UHFFFAOYSA-N
XLogP1.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
4-(2-carbamoyloxyethylcarbamoylamino)-4-methylpentanoic acid
CID 83204394
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
CID 114128566
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid (CID 64576045) is 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid is CCOC(=O)CCCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is FQNJQZUERADIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-4-20-11(18)6-5-9-14-12(19)15-13(2,3)8-7-10(16)17/h4-9H2,1-3H3,(H,16,17)(H2,14,15,19).
What are the key properties of 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 64576045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).