2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid

C10H12F3N3O5 — CID 64581905

IUPAC2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
SMILESCC(=O)NC(CN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C10H12F3N3O5/c1-4(17)14-5(6(18)19)3-16-7(20)9(2,10(11,12)13)15-8(16)21/h5H,3H2,1-2H3,(H,14,17)(H,15,21)(H,18,19)
InChIKeyUTTIVPBZGZPFJX-UHFFFAOYSA-N
MW311.22 g/mol
LogP-0.55
Rot. Bonds4

About 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid

2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid (PubChem CID 64581905) has the molecular formula C10H12F3N3O5 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
PubChem CID64581905
Molecular FormulaC10H12F3N3O5
Molecular Weight311.22 g/mol
Exact Mass311.07
IUPAC Name2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
SMILESCC(=O)NC(CN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C10H12F3N3O5/c1-4(17)14-5(6(18)19)3-16-7(20)9(2,10(11,12)13)15-8(16)21/h5H,3H2,1-2H3,(H,14,17)(H,15,21)(H,18,19)
InChIKeyUTTIVPBZGZPFJX-UHFFFAOYSA-N
XLogP-0.55
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)acetic acid
CID 2386010
3-(2,4-Dioxoimidazolidin-1-yl)alanine
CID 3035628
3-(2-Amino-propionyl)-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331737
3-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 3154173
2-(4-(Aminomethyl)-2,5-dioxoimidazolidin-1-yl)acetic acid; trifluoroacetic acid
CID 132398910
(2S,5S)-2-tert-butyl-3,5-dimethylimidazolidin-4-one;2,2,2-trifluoroacetic acid
CID 176437501
2-[(t-Butoxycarbonyl)amino]-3-(2,4-dioxoimidazolidin-1-yl)propanoic acid
CID 171919159
(2R,5S)-2-(tert-Butyl)-3,5-dimethylimidazolidin-4-one 2,2,2-trifluoroacetate
CID 44190958
(5R)-5-(1-aminoethyl)-3-methylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 66908013
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 67522561
2-Oxo-3-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylic acid
CID 137955348
(4S)-1-methyl-2-oxo-3-(2,2,2-trifluoroacetyl)imidazolidine-4-carboxylic acid
CID 175128497

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid (CID 64581905) is 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid is CC(=O)NC(CN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The InChIKey is UTTIVPBZGZPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O5/c1-4(17)14-5(6(18)19)3-16-7(20)9(2,10(11,12)13)15-8(16)21/h5H,3H2,1-2H3,(H,14,17)(H,15,21)(H,18,19).
What are the key properties of 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid has a molecular weight of 311.22 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 64581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).