5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid

C13H17NO3 — CID 2169806

IUPAC5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10-5-7-11(8-6-10)9-14-12(15)3-2-4-13(16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHUPXWWKJXJMMF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.87
Rot. Bonds6

About 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid

5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 2169806) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid
PubChem CID2169806
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10-5-7-11(8-6-10)9-14-12(15)3-2-4-13(16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHUPXWWKJXJMMF-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid (CID 2169806) is 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid is Cc1ccc(CNC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is GHUPXWWKJXJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-5-7-11(8-6-10)9-14-12(15)3-2-4-13(16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid?
5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 2169806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).