3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid

C12H13Cl2NO3 — CID 64670872

IUPAC3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-12(2,6-9(16)17)15-11(18)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNZVULTCNIMGCHY-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.98
Rot. Bonds4

About 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid

3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64670872) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64670872
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-12(2,6-9(16)17)15-11(18)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNZVULTCNIMGCHY-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid (CID 64670872) is 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is NZVULTCNIMGCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-12(2,6-9(16)17)15-11(18)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid?
3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).