[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid

C12H19N3O8S — CID 149480299

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
SMILESCCC(=O)NCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C12H19N3O8S/c1-2-9(16)13-6-8-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h2-8H2,1H3,(H,13,16)(H,20,21,22)
InChIKeyZDCQUASXPJIIET-UHFFFAOYSA-N
MW365.36 g/mol
LogP-1.39
Rot. Bonds9

About [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid

[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid (PubChem CID 149480299) has the molecular formula C12H19N3O8S and a molecular weight of 365.36 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
PubChem CID149480299
Molecular FormulaC12H19N3O8S
Molecular Weight365.36 g/mol
Exact Mass365.09
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
SMILESCCC(=O)NCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C12H19N3O8S/c1-2-9(16)13-6-8-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h2-8H2,1H3,(H,13,16)(H,20,21,22)
InChIKeyZDCQUASXPJIIET-UHFFFAOYSA-N
XLogP-1.39
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid
CID 158562223
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
CID 89330987
CID 89330987
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
CID 167260961
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 129271799
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
CID 134455267
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
CID 135352502
(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
CID 166854633
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid (CID 149480299) is [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid is CCC(=O)NCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid?
The InChIKey is ZDCQUASXPJIIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O8S/c1-2-9(16)13-6-8-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h2-8H2,1H3,(H,13,16)(H,20,21,22).
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid?
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid has a molecular weight of 365.36 g/mol, XLogP of -1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid is sourced from PubChem (CID 149480299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).