N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide

C13H19N3O6S — CID 7837490

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H19N3O6S/c1-8(2)5-15-11(18)12(19)16(13(15)20)6-10(17)14-9-3-4-23(21,22)7-9/h8-9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyIHQIYPMZQATBIA-VIFPVBQESA-N
MW345.38 g/mol
LogP-1.26
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide (PubChem CID 7837490) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
PubChem CID7837490
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H19N3O6S/c1-8(2)5-15-11(18)12(19)16(13(15)20)6-10(17)14-9-3-4-23(21,22)7-9/h8-9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyIHQIYPMZQATBIA-VIFPVBQESA-N
XLogP-1.26
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide (CID 7837490) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide is CC(C)CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
The InChIKey is IHQIYPMZQATBIA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-8(2)5-15-11(18)12(19)16(13(15)20)6-10(17)14-9-3-4-23(21,22)7-9/h8-9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide has a molecular weight of 345.38 g/mol, XLogP of -1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 7837490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).