4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid

C9H14N2O4 — CID 174116045

IUPAC4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid
SMILESC=CC(=O)NCCNC(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-7(12)10-5-6-11-8(13)3-4-9(14)15/h2H,1,3-6H2,(H,10,12)(H,11,13)(H,14,15)
InChIKeyQNCNWLPYTHJLRW-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.73
Rot. Bonds7

About 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid

4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid (PubChem CID 174116045) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid
PubChem CID174116045
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid
SMILESC=CC(=O)NCCNC(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-7(12)10-5-6-11-8(13)3-4-9(14)15/h2H,1,3-6H2,(H,10,12)(H,11,13)(H,14,15)
InChIKeyQNCNWLPYTHJLRW-UHFFFAOYSA-N
XLogP-0.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid (CID 174116045) is 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid is C=CC(=O)NCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid?
The InChIKey is QNCNWLPYTHJLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-7(12)10-5-6-11-8(13)3-4-9(14)15/h2H,1,3-6H2,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid?
4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid is sourced from PubChem (CID 174116045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).