4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid

C12H19N3O3 — CID 64889510

IUPAC4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
SMILESC#CCN1CCN(C(=O)C(N)CCC(=O)O)CC1
InChIInChI=1S/C12H19N3O3/c1-2-5-14-6-8-15(9-7-14)12(18)10(13)3-4-11(16)17/h1,10H,3-9,13H2,(H,16,17)
InChIKeyWHQWOVBNTODAES-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.04
Rot. Bonds5

About 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid

4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid (PubChem CID 64889510) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
PubChem CID64889510
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
SMILESC#CCN1CCN(C(=O)C(N)CCC(=O)O)CC1
InChIInChI=1S/C12H19N3O3/c1-2-5-14-6-8-15(9-7-14)12(18)10(13)3-4-11(16)17/h1,10H,3-9,13H2,(H,16,17)
InChIKeyWHQWOVBNTODAES-UHFFFAOYSA-N
XLogP-1.04
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)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

2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
4-amino-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 64895022
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 61162867
4-amino-5-oxo-5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoic acid
CID 64890084
4-amino-5-(3-hydroxyazetidin-1-yl)-5-oxopentanoic acid
CID 107217500
4-amino-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-oxopentanoic acid
CID 64887967
3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 106112176
4-amino-5-[4-(ethylcarbamoyl)piperidin-1-yl]-5-oxopentanoic acid
CID 64890678
4-amino-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920440
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
4-amino-5-(3-hydroxy-3-methylazetidin-1-yl)-5-oxopentanoic acid
CID 107219249

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid (CID 64889510) is 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid is C#CCN1CCN(C(=O)C(N)CCC(=O)O)CC1.
What is the InChIKey of 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid?
The InChIKey is WHQWOVBNTODAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-5-14-6-8-15(9-7-14)12(18)10(13)3-4-11(16)17/h1,10H,3-9,13H2,(H,16,17).
What are the key properties of 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid?
4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 64889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).