(Z)-2-(3-methylbutanoylamino)but-2-enoic acid

C9H15NO3 — CID 6443864

IUPAC(Z)-2-(3-methylbutanoylamino)but-2-enoic acid
SMILESC/C=C(\NC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(9(12)13)10-8(11)5-6(2)3/h4,6H,5H2,1-3H3,(H,10,11)(H,12,13)/b7-4-
InChIKeyZIQJERGSQODYKF-DAXSKMNVSA-N
MW185.22 g/mol
LogP1.14
Rot. Bonds4

About (Z)-2-(3-methylbutanoylamino)but-2-enoic acid

(Z)-2-(3-methylbutanoylamino)but-2-enoic acid (PubChem CID 6443864) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (Z)-2-(3-methylbutanoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-methylbutanoylamino)but-2-enoic acid
PubChem CID6443864
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(Z)-2-(3-methylbutanoylamino)but-2-enoic acid
SMILESC/C=C(\NC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(9(12)13)10-8(11)5-6(2)3/h4,6H,5H2,1-3H3,(H,10,11)(H,12,13)/b7-4-
InChIKeyZIQJERGSQODYKF-DAXSKMNVSA-N
XLogP1.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.14
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 (Z)-2-(3-methylbutanoylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-(3-methylbutanoylamino)but-2-enoic acid (CID 6443864) is (Z)-2-(3-methylbutanoylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-methylbutanoylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3-methylbutanoylamino)but-2-enoic acid is C/C=C(\NC(=O)CC(C)C)C(=O)O.
What is the InChIKey of (Z)-2-(3-methylbutanoylamino)but-2-enoic acid?
The InChIKey is ZIQJERGSQODYKF-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(9(12)13)10-8(11)5-6(2)3/h4,6H,5H2,1-3H3,(H,10,11)(H,12,13)/b7-4-.
What are the key properties of (Z)-2-(3-methylbutanoylamino)but-2-enoic acid?
(Z)-2-(3-methylbutanoylamino)but-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methylbutanoylamino)but-2-enoic acid is sourced from PubChem (CID 6443864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).