2-(2-methylprop-2-enoylamino)pentanedioic acid

C9H13NO5 — CID 22244854

IUPAC2-(2-methylprop-2-enoylamino)pentanedioic acid
SMILESC=C(C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyBCKKKQIAPZBSDV-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.00
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)pentanedioic acid

2-(2-methylprop-2-enoylamino)pentanedioic acid (PubChem CID 22244854) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)pentanedioic acid
PubChem CID22244854
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name2-(2-methylprop-2-enoylamino)pentanedioic acid
SMILESC=C(C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyBCKKKQIAPZBSDV-UHFFFAOYSA-N
XLogP-0.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylprop-2-enoylamino)pentanedioic 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-(2-methylprop-2-enoylamino)pentanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)pentanedioic acid (CID 22244854) is 2-(2-methylprop-2-enoylamino)pentanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)pentanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)pentanedioic acid is C=C(C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)pentanedioic acid?
The InChIKey is BCKKKQIAPZBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-(2-methylprop-2-enoylamino)pentanedioic acid?
2-(2-methylprop-2-enoylamino)pentanedioic acid has a molecular weight of 215.20 g/mol, XLogP of -0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)pentanedioic acid is sourced from PubChem (CID 22244854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).