4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid

C9H11NO3 — CID 2731931

IUPAC4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
SMILESC#CC(C)(C)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H11NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h1,5-6H,2-3H3,(H,10,11)(H,12,13)
InChIKeyZOPMRXSWMVFDLU-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.16
Rot. Bonds3

About 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid

4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 2731931) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID2731931
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
SMILESC#CC(C)(C)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H11NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h1,5-6H,2-3H3,(H,10,11)(H,12,13)
InChIKeyZOPMRXSWMVFDLU-UHFFFAOYSA-N
XLogP0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid (CID 2731931) is 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid is C#CC(C)(C)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZOPMRXSWMVFDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h1,5-6H,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid?
4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2731931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).