4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

C14H21N3O5 — CID 134294551

IUPAC4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCC(=O)O
InChIInChI=1S/C14H21N3O5/c1-3-11(18)15-7-9-17(10-8-16-12(19)4-2)13(20)5-6-14(21)22/h3-4H,1-2,5-10H2,(H,15,18)(H,16,19)(H,21,22)
InChIKeyHGKWBZQLQLSAAO-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.72
Rot. Bonds11

About 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 134294551) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID134294551
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCC(=O)O
InChIInChI=1S/C14H21N3O5/c1-3-11(18)15-7-9-17(10-8-16-12(19)4-2)13(20)5-6-14(21)22/h3-4H,1-2,5-10H2,(H,15,18)(H,16,19)(H,21,22)
InChIKeyHGKWBZQLQLSAAO-UHFFFAOYSA-N
XLogP-0.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic 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 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (CID 134294551) is 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is HGKWBZQLQLSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-3-11(18)15-7-9-17(10-8-16-12(19)4-2)13(20)5-6-14(21)22/h3-4H,1-2,5-10H2,(H,15,18)(H,16,19)(H,21,22).
What are the key properties of 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134294551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).