2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid

C12H11ClINO5 — CID 103218940

IUPAC2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H11ClINO5/c13-7-5-6(1-2-8(7)14)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLOGXCPSTNREECS-UHFFFAOYSA-N
MW411.58 g/mol
LogP1.99
Rot. Bonds6

About 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid

2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid (PubChem CID 103218940) has the molecular formula C12H11ClINO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
PubChem CID103218940
Molecular FormulaC12H11ClINO5
Molecular Weight411.58 g/mol
Exact Mass410.94
IUPAC Name2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H11ClINO5/c13-7-5-6(1-2-8(7)14)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLOGXCPSTNREECS-UHFFFAOYSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.99
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

(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 163908839
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
CID 61152299

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid (CID 103218940) is 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid?
The InChIKey is LOGXCPSTNREECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClINO5/c13-7-5-6(1-2-8(7)14)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid?
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid has a molecular weight of 411.58 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 103218940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).