2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid

C13H27N3O3 — CID 113308722

IUPAC2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-13(6-2,11(17)18)10-15-12(19)14-8-7-9-16(3)4/h5-10H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyHLMWLQGTWRFWFO-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds9

About 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid

2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 113308722) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID113308722
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-13(6-2,11(17)18)10-15-12(19)14-8-7-9-16(3)4/h5-10H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyHLMWLQGTWRFWFO-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
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
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
CID 115430890
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
CID 129322553
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282
4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300125
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid (CID 113308722) is 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)NCCCN(C)C)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is HLMWLQGTWRFWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-13(6-2,11(17)18)10-15-12(19)14-8-7-9-16(3)4/h5-10H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).