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

C12H13ClINO3 — CID 122111769

IUPAC3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyVXPUZTKQQBHYPS-UHFFFAOYSA-N
MW381.60 g/mol
LogP2.74
Rot. Bonds4

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

3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122111769) has the molecular formula C12H13ClINO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID122111769
Molecular FormulaC12H13ClINO3
Molecular Weight381.60 g/mol
Exact Mass380.96
IUPAC Name3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyVXPUZTKQQBHYPS-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
N-(3-amino-2,2-dimethylpropyl)-2-chloro-4-iodo-N-methylbenzamide;hydrochloride
CID 119654041
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
2-methyl-3-[methyl-(2-methyl-6-phenylpyridine-3-carbonyl)amino]propanoic acid
CID 120524243
4-amino-2-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide;hydrochloride
CID 119818676
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228298
3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228642
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid (CID 122111769) is 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccc(I)cc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VXPUZTKQQBHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 381.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).