2-(2-bromopropanoylamino)-2-methylpropanoic acid

C7H12BrNO3 — CID 22253670

IUPAC2-(2-bromopropanoylamino)-2-methylpropanoic acid
SMILESCC(Br)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C7H12BrNO3/c1-4(8)5(10)9-7(2,3)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyICOBVAUUTLLSTD-UHFFFAOYSA-N
MW238.08 g/mol
LogP0.75
Rot. Bonds3

About 2-(2-bromopropanoylamino)-2-methylpropanoic acid

2-(2-bromopropanoylamino)-2-methylpropanoic acid (PubChem CID 22253670) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-(2-bromopropanoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-bromopropanoylamino)-2-methylpropanoic acid
PubChem CID22253670
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Name2-(2-bromopropanoylamino)-2-methylpropanoic acid
SMILESCC(Br)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C7H12BrNO3/c1-4(8)5(10)9-7(2,3)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyICOBVAUUTLLSTD-UHFFFAOYSA-N
XLogP0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-bromopropanoylamino)-2-methylpropanoic acid (CID 22253670) is 2-(2-bromopropanoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-bromopropanoylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-bromopropanoylamino)-2-methylpropanoic acid is CC(Br)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-bromopropanoylamino)-2-methylpropanoic acid?
The InChIKey is ICOBVAUUTLLSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3/c1-4(8)5(10)9-7(2,3)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-bromopropanoylamino)-2-methylpropanoic acid?
2-(2-bromopropanoylamino)-2-methylpropanoic acid has a molecular weight of 238.08 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 22253670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).