4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C10H13NO3 — CID 77016707

IUPAC4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CCCNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H13NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h1H,5-6H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyZEBWRQQHIIVEJQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.55
Rot. Bonds4

About 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77016707) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77016707
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC#CCCNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H13NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h1H,5-6H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyZEBWRQQHIIVEJQ-UHFFFAOYSA-N
XLogP0.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77016707) is 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is C#CCCNC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is ZEBWRQQHIIVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h1H,5-6H2,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-ynylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77016707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).