2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H15ClN2O5 — CID 82781117

IUPAC2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(N)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-21-11(17)3-2-10(13(19)20)16-12(18)7-4-8(14)6-9(15)5-7/h4-6,10H,2-3,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTXIOFIEFNMMFS-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.06
Rot. Bonds6

About 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82781117) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82781117
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(N)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-21-11(17)3-2-10(13(19)20)16-12(18)7-4-8(14)6-9(15)5-7/h4-6,10H,2-3,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTXIOFIEFNMMFS-UHFFFAOYSA-N
XLogP1.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 107937702
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
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
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 82781117) is 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1cc(N)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is GTXIOFIEFNMMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-21-11(17)3-2-10(13(19)20)16-12(18)7-4-8(14)6-9(15)5-7/h4-6,10H,2-3,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82781117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).