2-(chlorocarbamoylamino)-2-methylpropanoic acid

C5H9ClN2O3 — CID 139246199

IUPAC2-(chlorocarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCl)C(=O)O
InChIInChI=1S/C5H9ClN2O3/c1-5(2,3(9)10)7-4(11)8-6/h1-2H3,(H,9,10)(H2,7,8,11)
InChIKeyIYDMTVUMNVUMSO-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.30
Rot. Bonds2

About 2-(chlorocarbamoylamino)-2-methylpropanoic acid

2-(chlorocarbamoylamino)-2-methylpropanoic acid (PubChem CID 139246199) has the molecular formula C5H9ClN2O3 and a molecular weight of 180.59 g/mol. Its IUPAC name is 2-(chlorocarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(chlorocarbamoylamino)-2-methylpropanoic acid
PubChem CID139246199
Molecular FormulaC5H9ClN2O3
Molecular Weight180.59 g/mol
Exact Mass180.03
IUPAC Name2-(chlorocarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCl)C(=O)O
InChIInChI=1S/C5H9ClN2O3/c1-5(2,3(9)10)7-4(11)8-6/h1-2H3,(H,9,10)(H2,7,8,11)
InChIKeyIYDMTVUMNVUMSO-UHFFFAOYSA-N
XLogP0.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chlorocarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(chlorocarbamoylamino)-2-methylpropanoic acid (CID 139246199) is 2-(chlorocarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(chlorocarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(chlorocarbamoylamino)-2-methylpropanoic acid is CC(C)(NC(=O)NCl)C(=O)O.
What is the InChIKey of 2-(chlorocarbamoylamino)-2-methylpropanoic acid?
The InChIKey is IYDMTVUMNVUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2O3/c1-5(2,3(9)10)7-4(11)8-6/h1-2H3,(H,9,10)(H2,7,8,11).
What are the key properties of 2-(chlorocarbamoylamino)-2-methylpropanoic acid?
2-(chlorocarbamoylamino)-2-methylpropanoic acid has a molecular weight of 180.59 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chlorocarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 139246199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).