oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine

C16H22N2O6 — CID 158637201

IUPACoxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine
SMILESC#CCN.C#CCNC(=O)CCCC(=O)O.O=C1CCCC(=O)O1
InChIInChI=1S/C8H11NO3.C5H6O3.C3H5N/c1-2-6-9-7(10)4-3-5-8(11)12;6-4-2-1-3-5(7)8-4;1-2-3-4/h1H,3-6H2,(H,9,10)(H,11,12);1-3H2;1H,3-4H2
InChIKeyHZXNFDRFVZFJAF-UHFFFAOYSA-N
MW338.36 g/mol
LogP-0.19
Rot. Bonds5

About oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine

oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine (PubChem CID 158637201) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine.

Molecular Properties

Compound Nameoxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine
PubChem CID158637201
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Nameoxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine
SMILESC#CCN.C#CCNC(=O)CCCC(=O)O.O=C1CCCC(=O)O1
InChIInChI=1S/C8H11NO3.C5H6O3.C3H5N/c1-2-6-9-7(10)4-3-5-8(11)12;6-4-2-1-3-5(7)8-4;1-2-3-4/h1H,3-6H2,(H,9,10)(H,11,12);1-3H2;1H,3-4H2
InChIKeyHZXNFDRFVZFJAF-UHFFFAOYSA-N
XLogP-0.19
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine?
The IUPAC name of oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine (CID 158637201) is oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine.
What is the SMILES notation for oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine?
The canonical SMILES for oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine is C#CCN.C#CCNC(=O)CCCC(=O)O.O=C1CCCC(=O)O1.
What is the InChIKey of oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine?
The InChIKey is HZXNFDRFVZFJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.C5H6O3.C3H5N/c1-2-6-9-7(10)4-3-5-8(11)12;6-4-2-1-3-5(7)8-4;1-2-3-4/h1H,3-6H2,(H,9,10)(H,11,12);1-3H2;1H,3-4H2.
What are the key properties of oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine?
oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine has a molecular weight of 338.36 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2,6-dione;5-oxo-5-(prop-2-ynylamino)pentanoic acid;prop-2-yn-1-amine is sourced from PubChem (CID 158637201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).