2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H13ClINO5 — CID 103219400

IUPAC2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClINO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyPKXPOFQWYASRBT-UHFFFAOYSA-N
MW425.61 g/mol
LogP2.08
Rot. Bonds6

About 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 103219400) has the molecular formula C13H13ClINO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID103219400
Molecular FormulaC13H13ClINO5
Molecular Weight425.61 g/mol
Exact Mass424.95
IUPAC Name2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClINO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyPKXPOFQWYASRBT-UHFFFAOYSA-N
XLogP2.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 163908839
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 103219400) is 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1ccc(I)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is PKXPOFQWYASRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 425.61 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 103219400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).