[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate

C13H16N2O6 — CID 166699864

IUPAC[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O6/c1-2-4-12(19)15(9-16)21-13(20)5-3-8-14-10(17)6-7-11(14)18/h6-7,9H,2-5,8H2,1H3
InChIKeyZBNKYSMONYLOHP-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.07
Rot. Bonds7

About [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate

[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 166699864) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID166699864
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O6/c1-2-4-12(19)15(9-16)21-13(20)5-3-8-14-10(17)6-7-11(14)18/h6-7,9H,2-5,8H2,1H3
InChIKeyZBNKYSMONYLOHP-UHFFFAOYSA-N
XLogP-0.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(gamma-Maleimidobutyryloxy)succinimide
CID 133440
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Sodium 4-maleimidobutyrate
CID 121347902
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
Thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 21351005
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
(Sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89137078
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 166699864) is [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate is CCCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is ZBNKYSMONYLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-2-4-12(19)15(9-16)21-13(20)5-3-8-14-10(17)6-7-11(14)18/h6-7,9H,2-5,8H2,1H3.
What are the key properties of [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 296.28 g/mol, XLogP of -0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 166699864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).