2-[bis(1-aminoethyl)amino]pent-4-enoic acid

C9H19N3O2 — CID 87084462

IUPAC2-[bis(1-aminoethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N
InChIInChI=1S/C9H19N3O2/c1-4-5-8(9(13)14)12(6(2)10)7(3)11/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14)
InChIKeyZWRLOIUHYBJJDG-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.07
Rot. Bonds6

About 2-[bis(1-aminoethyl)amino]pent-4-enoic acid

2-[bis(1-aminoethyl)amino]pent-4-enoic acid (PubChem CID 87084462) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[bis(1-aminoethyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[bis(1-aminoethyl)amino]pent-4-enoic acid
PubChem CID87084462
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[bis(1-aminoethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N
InChIInChI=1S/C9H19N3O2/c1-4-5-8(9(13)14)12(6(2)10)7(3)11/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14)
InChIKeyZWRLOIUHYBJJDG-UHFFFAOYSA-N
XLogP-0.07
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[bis(1-aminoethyl)amino]pent-4-enoic 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-[bis(1-aminoethyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid (CID 87084462) is 2-[bis(1-aminoethyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid is C=CCC(C(=O)O)N(C(C)N)C(C)N.
What is the InChIKey of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid?
The InChIKey is ZWRLOIUHYBJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-4-5-8(9(13)14)12(6(2)10)7(3)11/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14).
What are the key properties of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid?
2-[bis(1-aminoethyl)amino]pent-4-enoic acid has a molecular weight of 201.27 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid is sourced from PubChem (CID 87084462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).