4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid

C12H12Cl2INO3 — CID 80539155

IUPAC4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3/c1-6(12(18)19)2-3-16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyDLXIUBCOILOSIB-UHFFFAOYSA-N
MW416.04 g/mol
LogP3.44
Rot. Bonds5

About 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid

4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80539155) has the molecular formula C12H12Cl2INO3 and a molecular weight of 416.04 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80539155
Molecular FormulaC12H12Cl2INO3
Molecular Weight416.04 g/mol
Exact Mass414.92
IUPAC Name4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3/c1-6(12(18)19)2-3-16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyDLXIUBCOILOSIB-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.04
LogP ≤ 53.44
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'}

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Related Compounds

4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837
3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172799
3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
CID 103843634
2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 43238697
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
CID 80538597
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid (CID 80539155) is 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O.
What is the InChIKey of 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is DLXIUBCOILOSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2INO3/c1-6(12(18)19)2-3-16-11(17)8-4-7(13)5-9(14)10(8)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid?
4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 416.04 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).