2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13ClINO3 — CID 103219075

IUPAC2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(I)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyVSXDMZZBIRYMRG-UHFFFAOYSA-N
MW381.60 g/mol
LogP2.88
Rot. Bonds3

About 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 103219075) has the molecular formula C12H13ClINO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID103219075
Molecular FormulaC12H13ClINO3
Molecular Weight381.60 g/mol
Exact Mass380.96
IUPAC Name2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(I)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyVSXDMZZBIRYMRG-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic 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

2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
3-chloro-4-iodobenzoic acid
CID 18953341
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
2-[(6-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818473
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 81323987
2-[(3-methoxy-4-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817918
3-chloro-N-cyclobutyl-4-iodo-N-methylbenzamide
CID 103737051
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid
CID 107971376
3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-iodobenzamide
CID 103734734

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid (CID 103219075) is 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1ccc(I)c(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VSXDMZZBIRYMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 381.60 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 103219075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).