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

C29H55NO3 — CID 158599101

IUPAC2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H55NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,28(32)33)30-27(31)5-2/h5H,2,4,6-26H2,1,3H3,(H,30,31)(H,32,33)
InChIKeyHVKDQBSBIFNPPY-UHFFFAOYSA-N
MW465.76 g/mol
LogP8.73
Rot. Bonds25

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

2-methyl-2-(prop-2-enoylamino)pentacosanoic acid (PubChem CID 158599101) has the molecular formula C29H55NO3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
PubChem CID158599101
Molecular FormulaC29H55NO3
Molecular Weight465.76 g/mol
Exact Mass465.42
IUPAC Name2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
SMILESC=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H55NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,28(32)33)30-27(31)5-2/h5H,2,4,6-26H2,1,3H3,(H,30,31)(H,32,33)
InChIKeyHVKDQBSBIFNPPY-UHFFFAOYSA-N
XLogP8.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 58.73
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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Related Compounds

2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid
CID 162532296
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
CID 174751414
N-(2-butyl-2-methyloctyl)prop-2-enamide
CID 130271966
N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
2-methyl-2-(3-methylbutan-2-ylamino)octanoic acid
CID 114994118
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid (CID 158599101) is 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid is C=CC(=O)NC(C)(CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid?
The InChIKey is HVKDQBSBIFNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(3,28(32)33)30-27(31)5-2/h5H,2,4,6-26H2,1,3H3,(H,30,31)(H,32,33).
What are the key properties of 2-methyl-2-(prop-2-enoylamino)pentacosanoic acid?
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid has a molecular weight of 465.76 g/mol, XLogP of 8.73, 25 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)pentacosanoic acid is sourced from PubChem (CID 158599101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).