2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid

C9H15NO3 — CID 90970178

IUPAC2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid
SMILESC=CC(=O)N(C)CC(CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(9(12)13)6-10(3)8(11)5-2/h5,7H,2,4,6H2,1,3H3,(H,12,13)
InChIKeyVOKYAHNPCRYGOM-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds5

About 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid

2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid (PubChem CID 90970178) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid
PubChem CID90970178
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid
SMILESC=CC(=O)N(C)CC(CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-7(9(12)13)6-10(3)8(11)5-2/h5,7H,2,4,6H2,1,3H3,(H,12,13)
InChIKeyVOKYAHNPCRYGOM-UHFFFAOYSA-N
XLogP0.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid (CID 90970178) is 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid is C=CC(=O)N(C)CC(CC)C(=O)O.
What is the InChIKey of 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid?
The InChIKey is VOKYAHNPCRYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(9(12)13)6-10(3)8(11)5-2/h5,7H,2,4,6H2,1,3H3,(H,12,13).
What are the key properties of 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid?
2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(prop-2-enoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 90970178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).