2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid

C9H15N3O4 — CID 173431637

IUPAC2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid
SMILESC=CC(=O)NC(C)NC(=O)CC(N)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-7(13)11-5(2)12-8(14)4-6(10)9(15)16/h3,5-6H,1,4,10H2,2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyMYLYLWIYMADHCF-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.45
Rot. Bonds6

About 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid

2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid (PubChem CID 173431637) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid
PubChem CID173431637
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid
SMILESC=CC(=O)NC(C)NC(=O)CC(N)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-7(13)11-5(2)12-8(14)4-6(10)9(15)16/h3,5-6H,1,4,10H2,2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyMYLYLWIYMADHCF-UHFFFAOYSA-N
XLogP-1.45
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.45
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid (CID 173431637) is 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid is C=CC(=O)NC(C)NC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid?
The InChIKey is MYLYLWIYMADHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-3-7(13)11-5(2)12-8(14)4-6(10)9(15)16/h3,5-6H,1,4,10H2,2H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid?
2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid has a molecular weight of 229.24 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid is sourced from PubChem (CID 173431637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).