2-methyl-2-(prop-2-enoylamino)icosanoic acid

C24H45NO3 — CID 175553140

IUPAC2-methyl-2-(prop-2-enoylamino)icosanoic acid
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,23(27)28)25-22(26)5-2/h5H,2,4,6-21H2,1,3H3,(H,25,26)(H,27,28)
InChIKeyXLGGLGPCXDQDQV-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.78
Rot. Bonds20

About 2-methyl-2-(prop-2-enoylamino)icosanoic acid

2-methyl-2-(prop-2-enoylamino)icosanoic acid (PubChem CID 175553140) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)icosanoic acid.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)icosanoic acid
PubChem CID175553140
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name2-methyl-2-(prop-2-enoylamino)icosanoic acid
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,23(27)28)25-22(26)5-2/h5H,2,4,6-21H2,1,3H3,(H,25,26)(H,27,28)
InChIKeyXLGGLGPCXDQDQV-UHFFFAOYSA-N
XLogP6.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)icosanoic acid?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)icosanoic acid (CID 175553140) is 2-methyl-2-(prop-2-enoylamino)icosanoic acid.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)icosanoic acid?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)icosanoic acid is C=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)icosanoic acid?
The InChIKey is XLGGLGPCXDQDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,23(27)28)25-22(26)5-2/h5H,2,4,6-21H2,1,3H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-2-(prop-2-enoylamino)icosanoic acid?
2-methyl-2-(prop-2-enoylamino)icosanoic acid has a molecular weight of 395.63 g/mol, XLogP of 6.78, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)icosanoic acid is sourced from PubChem (CID 175553140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).