5-(benzylamino)-5-oxopentanoic acid

C12H15NO3 — CID 3605536

IUPAC5-(benzylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(7-4-8-12(15)16)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
InChIKeyQJKFETKWAWVFBY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.56
Rot. Bonds6

About 5-(benzylamino)-5-oxopentanoic acid

5-(benzylamino)-5-oxopentanoic acid (PubChem CID 3605536) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(benzylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(benzylamino)-5-oxopentanoic acid
PubChem CID3605536
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(benzylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(7-4-8-12(15)16)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
InChIKeyQJKFETKWAWVFBY-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(benzylamino)-5-oxopentanoic acid (CID 3605536) is 5-(benzylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(benzylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(benzylamino)-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1ccccc1.
What is the InChIKey of 5-(benzylamino)-5-oxopentanoic acid?
The InChIKey is QJKFETKWAWVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11(7-4-8-12(15)16)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16).
What are the key properties of 5-(benzylamino)-5-oxopentanoic acid?
5-(benzylamino)-5-oxopentanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-5-oxopentanoic acid is sourced from PubChem (CID 3605536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).