5-(benzylamino)-4-oxopentanoic acid

C12H15NO3 — CID 141297072

IUPAC5-(benzylamino)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)CNCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(6-7-12(15)16)9-13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,15,16)
InChIKeyCRFAMVVXUZDEBJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.21
Rot. Bonds7

About 5-(benzylamino)-4-oxopentanoic acid

5-(benzylamino)-4-oxopentanoic acid (PubChem CID 141297072) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(benzylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(benzylamino)-4-oxopentanoic acid
PubChem CID141297072
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(benzylamino)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)CNCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(6-7-12(15)16)9-13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,15,16)
InChIKeyCRFAMVVXUZDEBJ-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(benzylamino)-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(benzylamino)butan-2-one
CID 83967308
1-(benzylamino)-3-chloropropan-2-one
CID 91104942
1-(benzylamino)-4,4-dimethylpentan-2-one
CID 165464983
1-(benzylamino)non-8-yn-2-one
CID 165465735
2-(benzylamino)acetohydrazide
CID 15118563
2-(benzylamino)-N,N-diphenylacetamide;hydrochloride
CID 68967523
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
1-(benzylamino)-3-(1,3-thiazol-2-yl)propan-2-one
CID 58516398
2-(benzylamino)-N,N-diethylacetamide
CID 10857021
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
2-(benzylamino)acetaldehyde
CID 2769654

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-4-oxopentanoic acid?
The IUPAC name of 5-(benzylamino)-4-oxopentanoic acid (CID 141297072) is 5-(benzylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-(benzylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-(benzylamino)-4-oxopentanoic acid is O=C(O)CCC(=O)CNCc1ccccc1.
What is the InChIKey of 5-(benzylamino)-4-oxopentanoic acid?
The InChIKey is CRFAMVVXUZDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11(6-7-12(15)16)9-13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,15,16).
What are the key properties of 5-(benzylamino)-4-oxopentanoic acid?
5-(benzylamino)-4-oxopentanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-4-oxopentanoic acid is sourced from PubChem (CID 141297072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).