2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid

C13H20N2O4 — CID 114115293

IUPAC2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-3-4-11(12(16)17)15-13(18)14-9(2)10-5-7-19-8-6-10/h1,9-11H,4-8H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyVDRFHBZHAVYKEQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.58
Rot. Bonds5

About 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid

2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid (PubChem CID 114115293) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid
PubChem CID114115293
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-3-4-11(12(16)17)15-13(18)14-9(2)10-5-7-19-8-6-10/h1,9-11H,4-8H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyVDRFHBZHAVYKEQ-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid 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 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid (CID 114115293) is 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NC(C)C1CCOCC1)C(=O)O.
What is the InChIKey of 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid?
The InChIKey is VDRFHBZHAVYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-4-11(12(16)17)15-13(18)14-9(2)10-5-7-19-8-6-10/h1,9-11H,4-8H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid?
2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 114115293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).