2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid

C14H23N3O2 — CID 87603428

IUPAC2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=C)C(=O)O)(NCC=C)NCC=C
InChIInChI=1S/C14H23N3O2/c1-5-8-15-14(16-9-6-2,17-10-7-3)11-12(4)13(18)19/h5-7,15-17H,1-4,8-11H2,(H,18,19)
InChIKeyNAQSVYPTSRTKIL-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.00
Rot. Bonds12

About 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid

2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid (PubChem CID 87603428) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid
PubChem CID87603428
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=C)C(=O)O)(NCC=C)NCC=C
InChIInChI=1S/C14H23N3O2/c1-5-8-15-14(16-9-6-2,17-10-7-3)11-12(4)13(18)19/h5-7,15-17H,1-4,8-11H2,(H,18,19)
InChIKeyNAQSVYPTSRTKIL-UHFFFAOYSA-N
XLogP1.00
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.00
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid?
The IUPAC name of 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid (CID 87603428) is 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid is C=CCNC(CC(=C)C(=O)O)(NCC=C)NCC=C.
What is the InChIKey of 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid?
The InChIKey is NAQSVYPTSRTKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-8-15-14(16-9-6-2,17-10-7-3)11-12(4)13(18)19/h5-7,15-17H,1-4,8-11H2,(H,18,19).
What are the key properties of 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid?
2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 87603428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).