3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid

C14H27N3O3 — CID 62935271

IUPAC3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCCN1CCNCC1
InChIInChI=1S/C14H27N3O3/c1-14(2,11-13(19)20)10-12(18)16-4-3-7-17-8-5-15-6-9-17/h15H,3-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyFLKGGPUFUFZNBO-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.29
Rot. Bonds8

About 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid (PubChem CID 62935271) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
PubChem CID62935271
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCCN1CCNCC1
InChIInChI=1S/C14H27N3O3/c1-14(2,11-13(19)20)10-12(18)16-4-3-7-17-8-5-15-6-9-17/h15H,3-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyFLKGGPUFUFZNBO-UHFFFAOYSA-N
XLogP0.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic 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

3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
3,3-dimethyl-5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 62933528
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
2,2-dimethyl-N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]propanamide
CID 119391257
2,2-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 55103201
1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
CID 43443413
3,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)ethylamino]-5-oxopentanoic acid
CID 62934088
3,3-dimethyl-5-oxo-5-[2-(2-oxoimidazolidin-1-yl)ethylamino]pentanoic acid
CID 2810717
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
5-piperazin-1-ylpentylcarbamic acid
CID 166666960
N-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]butanamide
CID 119393390

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid (CID 62935271) is 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)NCCCN1CCNCC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid?
The InChIKey is FLKGGPUFUFZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,11-13(19)20)10-12(18)16-4-3-7-17-8-5-15-6-9-17/h15H,3-11H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid is sourced from PubChem (CID 62935271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).