2-[(2-iodobenzoyl)amino]pentanedioic acid

C12H12INO5 — CID 3028418

IUPAC2-[(2-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C12H12INO5/c13-8-4-2-1-3-7(8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyGFSWMJZDTATLRC-UHFFFAOYSA-N
MW377.13 g/mol
LogP1.34
Rot. Bonds6

About 2-[(2-iodobenzoyl)amino]pentanedioic acid

2-[(2-iodobenzoyl)amino]pentanedioic acid (PubChem CID 3028418) has the molecular formula C12H12INO5 and a molecular weight of 377.13 g/mol. Its IUPAC name is 2-[(2-iodobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-iodobenzoyl)amino]pentanedioic acid
PubChem CID3028418
Molecular FormulaC12H12INO5
Molecular Weight377.13 g/mol
Exact Mass376.98
IUPAC Name2-[(2-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C12H12INO5/c13-8-4-2-1-3-7(8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyGFSWMJZDTATLRC-UHFFFAOYSA-N
XLogP1.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
2-[(2-methoxycarbonylbenzoyl)amino]pentanedioic acid
CID 108785494
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
CID 68522690
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodobenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-iodobenzoyl)amino]pentanedioic acid (CID 3028418) is 2-[(2-iodobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-iodobenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-iodobenzoyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccccc1I)C(=O)O.
What is the InChIKey of 2-[(2-iodobenzoyl)amino]pentanedioic acid?
The InChIKey is GFSWMJZDTATLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO5/c13-8-4-2-1-3-7(8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(2-iodobenzoyl)amino]pentanedioic acid?
2-[(2-iodobenzoyl)amino]pentanedioic acid has a molecular weight of 377.13 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 3028418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).