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

C13H14Cl2INO3 — CID 62818591

IUPAC2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)cc(Cl)c1I)C(C)(C)C(=O)O
InChIInChI=1S/C13H14Cl2INO3/c1-4-17(13(2,3)12(19)20)11(18)8-5-7(14)6-9(15)10(8)16/h5-6H,4H2,1-3H3,(H,19,20)
InChIKeyRKCJUXNCZBGJGL-UHFFFAOYSA-N
MW430.07 g/mol
LogP3.92
Rot. Bonds4

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

2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62818591) has the molecular formula C13H14Cl2INO3 and a molecular weight of 430.07 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62818591
Molecular FormulaC13H14Cl2INO3
Molecular Weight430.07 g/mol
Exact Mass428.94
IUPAC Name2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)cc(Cl)c1I)C(C)(C)C(=O)O
InChIInChI=1S/C13H14Cl2INO3/c1-4-17(13(2,3)12(19)20)11(18)8-5-7(14)6-9(15)10(8)16/h5-6H,4H2,1-3H3,(H,19,20)
InChIKeyRKCJUXNCZBGJGL-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.07
LogP ≤ 53.92
H-Bond Donors ≤ 51
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

2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
CID 54898475
3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172799
2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
CID 62818415
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62817871
methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
CID 61010031
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate
CID 43407668

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 62818591) is 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1cc(Cl)cc(Cl)c1I)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is RKCJUXNCZBGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO3/c1-4-17(13(2,3)12(19)20)11(18)8-5-7(14)6-9(15)10(8)16/h5-6H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 430.07 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).