2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H13Cl2NO5 — CID 82780716

IUPAC2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)8-3-2-7(14)6-9(8)15/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyCLQJQNCKXKVQFO-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.13
Rot. Bonds6

About 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82780716) has the molecular formula C13H13Cl2NO5 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82780716
Molecular FormulaC13H13Cl2NO5
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)8-3-2-7(14)6-9(8)15/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyCLQJQNCKXKVQFO-UHFFFAOYSA-N
XLogP2.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
2-[(2-chlorofuran-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106683604
methyl 6-amino-2-[(2,4-dichlorobenzoyl)amino]-6-oxohexanoate
CID 54120863

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 82780716) is 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is CLQJQNCKXKVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)8-3-2-7(14)6-9(8)15/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 334.16 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82780716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).