4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C12H23N3O4 — CID 65300125

IUPAC4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)CCCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-12(2,10(17)18)8-9(16)14-11(19)13-6-5-7-15(3)4/h5-8H2,1-4H3,(H,17,18)(H2,13,14,16,19)
InChIKeyVFMUTBAMOMRQCM-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.26
Rot. Bonds7

About 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65300125) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65300125
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)CCCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-12(2,10(17)18)8-9(16)14-11(19)13-6-5-7-15(3)4/h5-8H2,1-4H3,(H,17,18)(H2,13,14,16,19)
InChIKeyVFMUTBAMOMRQCM-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.26
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

2,2-dimethyl-4-oxo-4-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 65300232
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301989
2-[2-(dimethylamino)ethylcarbamoylamino]-2-methylpropanoic acid
CID 16784119
4-(4-hydroxybutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 106840413
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
4-[3-(dimethylamino)propyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299719
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300087
4-(2-aminoethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302363

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65300125) is 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CN(C)CCCNC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VFMUTBAMOMRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,10(17)18)8-9(16)14-11(19)13-6-5-7-15(3)4/h5-8H2,1-4H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65300125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).