N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

C14H21N3O4 — CID 95328464

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)C(C)(C)C)C1=O
InChIInChI=1S/C14H21N3O4/c1-6-7-16-11(19)12(20)17(13(16)21)8-10(18)15-9(2)14(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,15,18)/t9-/m0/s1
InChIKeyLTQOJJBAAVSRBN-VIFPVBQESA-N
MW295.34 g/mol
LogP0.51
Rot. Bonds5

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (PubChem CID 95328464) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
PubChem CID95328464
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)C(C)(C)C)C1=O
InChIInChI=1S/C14H21N3O4/c1-6-7-16-11(19)12(20)17(13(16)21)8-10(18)15-9(2)14(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,15,18)/t9-/m0/s1
InChIKeyLTQOJJBAAVSRBN-VIFPVBQESA-N
XLogP0.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (CID 95328464) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)C(C)(C)C)C1=O.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The InChIKey is LTQOJJBAAVSRBN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O4/c1-6-7-16-11(19)12(20)17(13(16)21)8-10(18)15-9(2)14(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,15,18)/t9-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide has a molecular weight of 295.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 95328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).