2-(3-methylbut-3-enylamino)-2-oxoacetic acid

C7H11NO3 — CID 131228066

IUPAC2-(3-methylbut-3-enylamino)-2-oxoacetic acid
SMILESC=C(C)CCNC(=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)3-4-8-6(9)7(10)11/h1,3-4H2,2H3,(H,8,9)(H,10,11)
InChIKeyBJRAJVSZTOXXHU-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds3

About 2-(3-methylbut-3-enylamino)-2-oxoacetic acid

2-(3-methylbut-3-enylamino)-2-oxoacetic acid (PubChem CID 131228066) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(3-methylbut-3-enylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-methylbut-3-enylamino)-2-oxoacetic acid
PubChem CID131228066
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-(3-methylbut-3-enylamino)-2-oxoacetic acid
SMILESC=C(C)CCNC(=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)3-4-8-6(9)7(10)11/h1,3-4H2,2H3,(H,8,9)(H,10,11)
InChIKeyBJRAJVSZTOXXHU-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enylamino)-2-oxoacetic acid?
The IUPAC name of 2-(3-methylbut-3-enylamino)-2-oxoacetic acid (CID 131228066) is 2-(3-methylbut-3-enylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-methylbut-3-enylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(3-methylbut-3-enylamino)-2-oxoacetic acid is C=C(C)CCNC(=O)C(=O)O.
What is the InChIKey of 2-(3-methylbut-3-enylamino)-2-oxoacetic acid?
The InChIKey is BJRAJVSZTOXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(2)3-4-8-6(9)7(10)11/h1,3-4H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(3-methylbut-3-enylamino)-2-oxoacetic acid?
2-(3-methylbut-3-enylamino)-2-oxoacetic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enylamino)-2-oxoacetic acid is sourced from PubChem (CID 131228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).