2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid

C12H12Cl2INO3 — CID 79792974

IUPAC2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3/c1-3-12(2,11(18)19)16-10(17)7-4-6(13)5-8(14)9(7)15/h4-5H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDQTRWTLCOOWNHO-UHFFFAOYSA-N
MW416.04 g/mol
LogP3.58
Rot. Bonds4

About 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid

2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 79792974) has the molecular formula C12H12Cl2INO3 and a molecular weight of 416.04 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
PubChem CID79792974
Molecular FormulaC12H12Cl2INO3
Molecular Weight416.04 g/mol
Exact Mass414.92
IUPAC Name2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3/c1-3-12(2,11(18)19)16-10(17)7-4-6(13)5-8(14)9(7)15/h4-5H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDQTRWTLCOOWNHO-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.04
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic 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

3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172799
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
CID 103843634
3,5-dichloro-N-ethoxy-2-iodobenzamide
CID 60700722
3,5-dichloro-N-[(2S)-1-hydroxybutan-2-yl]-2-iodobenzamide
CID 93033016
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoic acid
CID 43618517
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid (CID 79792974) is 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O.
What is the InChIKey of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is DQTRWTLCOOWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2INO3/c1-3-12(2,11(18)19)16-10(17)7-4-6(13)5-8(14)9(7)15/h4-5H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 416.04 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).