5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid

C13H16ClNO3 — CID 2732317

IUPAC5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZPZANTHYGZCVNT-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.46
Rot. Bonds6

About 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid

5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 2732317) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID2732317
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZPZANTHYGZCVNT-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid (CID 2732317) is 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is ZPZANTHYGZCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2732317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).