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

C11H10Cl2INO4 — CID 66172799

IUPAC3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C11H10Cl2INO4/c1-11(19,10(17)18)4-15-9(16)6-2-5(12)3-7(13)8(6)14/h2-3,19H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyLOHTTZZQPBALKE-UHFFFAOYSA-N
MW418.01 g/mol
LogP2.16
Rot. Bonds4

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

3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172799) has the molecular formula C11H10Cl2INO4 and a molecular weight of 418.01 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172799
Molecular FormulaC11H10Cl2INO4
Molecular Weight418.01 g/mol
Exact Mass416.90
IUPAC Name3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C11H10Cl2INO4/c1-11(19,10(17)18)4-15-9(16)6-2-5(12)3-7(13)8(6)14/h2-3,19H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyLOHTTZZQPBALKE-UHFFFAOYSA-N
XLogP2.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
CID 103843634
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80539155
2-hydroxy-2-methyl-3-(2,4,6-trichloroanilino)propanoic acid
CID 104643883
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
3,5-dichloro-N-ethoxy-2-iodobenzamide
CID 60700722
3,5-dichloro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-iodobenzamide
CID 107232664
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
3-[(2,4-dihydroxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172176

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 66172799) is 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O.
What is the InChIKey of 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LOHTTZZQPBALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2INO4/c1-11(19,10(17)18)4-15-9(16)6-2-5(12)3-7(13)8(6)14/h2-3,19H,4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 418.01 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).