(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid

C9H15NO3 — CID 43271875

IUPAC(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO3/c1-7(2)6-10(3)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyVHTPPUPTFNGVNL-SNAWJCMRSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds4

About (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid

(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43271875) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID43271875
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO3/c1-7(2)6-10(3)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyVHTPPUPTFNGVNL-SNAWJCMRSA-N
XLogP0.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 43271875) is (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)CN(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is VHTPPUPTFNGVNL-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(2)6-10(3)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).