(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate

C15H21N3O8S — CID 166854633

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
SMILESCN(CCN(CCC(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H21N3O8S/c1-16(12(20)4-3-11-19)9-10-17(27(2,24)25)8-7-15(23)26-18-13(21)5-6-14(18)22/h3-4,11H,5-10H2,1-2H3/b4-3-
InChIKeyKIMVMIUKNSWFSK-ARJAWSKDSA-N
MW403.41 g/mol
LogP-1.54
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate (PubChem CID 166854633) has the molecular formula C15H21N3O8S and a molecular weight of 403.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
PubChem CID166854633
Molecular FormulaC15H21N3O8S
Molecular Weight403.41 g/mol
Exact Mass403.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
SMILESCN(CCN(CCC(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H21N3O8S/c1-16(12(20)4-3-11-19)9-10-17(27(2,24)25)8-7-15(23)26-18-13(21)5-6-14(18)22/h3-4,11H,5-10H2,1-2H3/b4-3-
InChIKeyKIMVMIUKNSWFSK-ARJAWSKDSA-N
XLogP-1.54
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
CID 134221525
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
CID 143320996
(2,5-dioxopyrrolidin-1-yl) 3-[acetyl(1-methoxyethyl)amino]propanoate
CID 139501781
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
CID 149480299
(2,5-dioxopyrrolidin-1-yl) 6-[[(E)-but-2-en-2-yl]-methylamino]hexanoate
CID 146671025
N,N-dimethylformamide;(2,5-dioxopyrrolidin-1-yl) 2-aminooxyacetate;hydrochloride
CID 131724605
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoate
CID 170071992
(2,5-dioxopyrrolidin-1-yl) 2-propylsulfonylacetate
CID 91622341
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate (CID 166854633) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate is CN(CCN(CCC(=O)ON1C(=O)CCC1=O)S(C)(=O)=O)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate?
The InChIKey is KIMVMIUKNSWFSK-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H21N3O8S/c1-16(12(20)4-3-11-19)9-10-17(27(2,24)25)8-7-15(23)26-18-13(21)5-6-14(18)22/h3-4,11H,5-10H2,1-2H3/b4-3-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate has a molecular weight of 403.41 g/mol, XLogP of -1.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate is sourced from PubChem (CID 166854633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).