2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid

C9H18N2O3 — CID 116537408

IUPAC2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid
SMILESCN(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-9(2,3)6(8(13)14)7(12)10-11(4)5/h6H,1-5H3,(H,10,12)(H,13,14)
InChIKeyUKYSWNYALKIWGA-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.33
Rot. Bonds3

About 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid

2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid (PubChem CID 116537408) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid
PubChem CID116537408
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid
SMILESCN(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-9(2,3)6(8(13)14)7(12)10-11(4)5/h6H,1-5H3,(H,10,12)(H,13,14)
InChIKeyUKYSWNYALKIWGA-UHFFFAOYSA-N
XLogP0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid (CID 116537408) is 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid is CN(C)NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid?
The InChIKey is UKYSWNYALKIWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-9(2,3)6(8(13)14)7(12)10-11(4)5/h6H,1-5H3,(H,10,12)(H,13,14).
What are the key properties of 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid?
2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).