3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

C10H12N4O8S — CID 21244964

IUPAC3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCC(=O)N1CC(=O)N(CC(=O)NC2CN(S(=O)(=O)O)C2=O)C1=O
InChIInChI=1S/C10H12N4O8S/c1-5(15)12-4-8(17)13(10(12)19)3-7(16)11-6-2-14(9(6)18)23(20,21)22/h6H,2-4H2,1H3,(H,11,16)(H,20,21,22)
InChIKeyVHKZSOQNMJAQRZ-UHFFFAOYSA-N
MW348.29 g/mol
LogP-3.07
Rot. Bonds4

About 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 21244964) has the molecular formula C10H12N4O8S and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID21244964
Molecular FormulaC10H12N4O8S
Molecular Weight348.29 g/mol
Exact Mass348.04
IUPAC Name3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCC(=O)N1CC(=O)N(CC(=O)NC2CN(S(=O)(=O)O)C2=O)C1=O
InChIInChI=1S/C10H12N4O8S/c1-5(15)12-4-8(17)13(10(12)19)3-7(16)11-6-2-14(9(6)18)23(20,21)22/h6H,2-4H2,1H3,(H,11,16)(H,20,21,22)
InChIKeyVHKZSOQNMJAQRZ-UHFFFAOYSA-N
XLogP-3.07
TPSA161.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 5-3.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3-(pentylamino)azetidine-1-sulfonic acid
CID 70418000
3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 172780795
3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21289877
(3S)-3-formamido-2-oxoazetidine-1-sulfonic acid
CID 101163089
potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
CID 23680741
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
N-cyclopropyl-2-(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 87022402
3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70391847
3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 12834627
2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64814335
N-cyclohexyl-2-(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 87022438
N-(4-hydroxypentyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 107299809

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 21244964) is 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is CC(=O)N1CC(=O)N(CC(=O)NC2CN(S(=O)(=O)O)C2=O)C1=O.
What is the InChIKey of 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is VHKZSOQNMJAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O8S/c1-5(15)12-4-8(17)13(10(12)19)3-7(16)11-6-2-14(9(6)18)23(20,21)22/h6H,2-4H2,1H3,(H,11,16)(H,20,21,22).
What are the key properties of 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 348.29 g/mol, XLogP of -3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21244964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).