2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid

C13H16INO3 — CID 55178842

IUPAC2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H16INO3/c1-4-13(2,3)12(18)15-10-6-5-8(14)7-9(10)11(16)17/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDFDWLBQBIABFGU-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.36
Rot. Bonds4

About 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid

2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid (PubChem CID 55178842) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
PubChem CID55178842
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H16INO3/c1-4-13(2,3)12(18)15-10-6-5-8(14)7-9(10)11(16)17/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDFDWLBQBIABFGU-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(ethylamino)-2-methylpropanoyl]amino]-5-iodobenzoic acid
CID 63111693
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid
CID 20793429
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
CID 103929880
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
CID 63111183

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid (CID 55178842) is 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid is CCC(C)(C)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid?
The InChIKey is DFDWLBQBIABFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-4-13(2,3)12(18)15-10-6-5-8(14)7-9(10)11(16)17/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid?
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid has a molecular weight of 361.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 55178842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).