2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid

C9H15NO3 — CID 87769951

IUPAC2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyCXUBFFJEXQRQKV-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

About 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid

2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 87769951) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID87769951
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyCXUBFFJEXQRQKV-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
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-methyl-4-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid (CID 87769951) is 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is CXUBFFJEXQRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid?
2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 87769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).