3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid

C9H19N3O3 — CID 83020290

IUPAC3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NN(C)C
InChIInChI=1S/C9H19N3O3/c1-7(2)12(6-5-8(13)14)9(15)10-11(3)4/h7H,5-6H2,1-4H3,(H,10,15)(H,13,14)
InChIKeyOMDSGNVKVFOUCP-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.36
Rot. Bonds5

About 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid

3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid (PubChem CID 83020290) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
PubChem CID83020290
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NN(C)C
InChIInChI=1S/C9H19N3O3/c1-7(2)12(6-5-8(13)14)9(15)10-11(3)4/h7H,5-6H2,1-4H3,(H,10,15)(H,13,14)
InChIKeyOMDSGNVKVFOUCP-UHFFFAOYSA-N
XLogP0.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
CID 61203436
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
4-methyl-4-[[propan-2-yl(propyl)carbamoyl]amino]pentanoic acid
CID 62048697
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61202946
3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
3-[piperidin-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61402752
3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61199676
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
CID 120520184
3-[propan-2-yl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 66476263

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid (CID 83020290) is 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NN(C)C.
What is the InChIKey of 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is OMDSGNVKVFOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-7(2)12(6-5-8(13)14)9(15)10-11(3)4/h7H,5-6H2,1-4H3,(H,10,15)(H,13,14).
What are the key properties of 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid?
3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 83020290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).