2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid

C9H15NO3 — CID 91367290

IUPAC2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
SMILESC=CC(=O)N(C)CCC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(3)6-5-7(2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyKZRPQAPWCNVLFD-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds5

About 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid

2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid (PubChem CID 91367290) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
PubChem CID91367290
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
SMILESC=CC(=O)N(C)CCC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(3)6-5-7(2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyKZRPQAPWCNVLFD-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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Related Compounds

1-(Prop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 23034656
1-Acryloylpiperidine-4-carboxylic acid
CID 18702717
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
Methyl 4-[methyl(prop-2-enoyl)amino]butanoate
CID 60949943
2-Methyl-3-[methyl(prop-2-enoyl)amino]propanoic acid
CID 61598954
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoic acid
CID 70977734
2-Methyl-4-(prop-2-enoylamino)butanoic acid
CID 80538645
3-Methyl-4-(prop-2-enoylamino)butanoic acid
CID 81064281
4-[Ethyl(prop-2-enyl)amino]-4-oxobutanoic acid
CID 84563551
[2-(Carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide
CID 87363353
3-[(Dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
CID 87363354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid (CID 91367290) is 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid is C=CC(=O)N(C)CCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid?
The InChIKey is KZRPQAPWCNVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)10(3)6-5-7(2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of 2-methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid?
2-methyl-4-[methyl(prop-2-enoyl)amino]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-4-[methyl(prop-2-enoyl)amino]butanoic acid is sourced from PubChem (CID 91367290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).