2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid

C11H15NO3 — CID 104864131

IUPAC2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid
SMILESC#CCC(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H15NO3/c1-5-6-7(2)12-10(13)8(3)9(4)11(14)15/h1,7H,6H2,2-4H3,(H,12,13)(H,14,15)
InChIKeySUMQKYDSQWISNQ-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.94
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid (PubChem CID 104864131) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid
PubChem CID104864131
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid
SMILESC#CCC(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H15NO3/c1-5-6-7(2)12-10(13)8(3)9(4)11(14)15/h1,7H,6H2,2-4H3,(H,12,13)(H,14,15)
InChIKeySUMQKYDSQWISNQ-UHFFFAOYSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.94
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 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid (CID 104864131) is 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid is C#CCC(C)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid?
The InChIKey is SUMQKYDSQWISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-5-6-7(2)12-10(13)8(3)9(4)11(14)15/h1,7H,6H2,2-4H3,(H,12,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid has a molecular weight of 209.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(pent-4-yn-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 104864131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).