3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid

C12H13IN2O4 — CID 113352898

IUPAC3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid
SMILESCC(=O)N(C)CC(=O)Nc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H13IN2O4/c1-7(16)15(2)6-11(17)14-10-4-8(12(18)19)3-9(13)5-10/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyUQMKNPXCINGHEX-UHFFFAOYSA-N
MW376.15 g/mol
LogP1.41
Rot. Bonds4

About 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid

3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid (PubChem CID 113352898) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid
PubChem CID113352898
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Name3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid
SMILESCC(=O)N(C)CC(=O)Nc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H13IN2O4/c1-7(16)15(2)6-11(17)14-10-4-8(12(18)19)3-9(13)5-10/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyUQMKNPXCINGHEX-UHFFFAOYSA-N
XLogP1.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-[acetyl(methyl)amino]acetyl]amino]pyridine-3-carboxylic acid
CID 61320227
N-(2-anilino-2-oxoethyl)-3-iodo-N-methylbenzamide
CID 55637665
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 113352902
2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
CID 43359616
3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 112750032
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
4-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880580
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid?
The IUPAC name of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid (CID 113352898) is 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid?
The canonical SMILES for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid is CC(=O)N(C)CC(=O)Nc1cc(I)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid?
The InChIKey is UQMKNPXCINGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O4/c1-7(16)15(2)6-11(17)14-10-4-8(12(18)19)3-9(13)5-10/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid?
3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid has a molecular weight of 376.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 113352898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).