2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid

C11H19NO3 — CID 76991668

IUPAC2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-6-11(4,5)12-9(13)7(2)8(3)10(14)15/h6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyQRSVONVYYDHYFO-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds4

About 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 76991668) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID76991668
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-6-11(4,5)12-9(13)7(2)8(3)10(14)15/h6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyQRSVONVYYDHYFO-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (CID 76991668) is 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is CCC(C)(C)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is QRSVONVYYDHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-11(4,5)12-9(13)7(2)8(3)10(14)15/h6H2,1-5H3,(H,12,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 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-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).