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

C12H14N2O6 — CID 88583228

IUPAC[formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O6/c1-2-9(16)14(8-15)20-12(19)4-3-7-13-10(17)5-6-11(13)18/h5-6,8H,2-4,7H2,1H3
InChIKeyPYOAHUVCWIOFLX-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.46
Rot. Bonds6

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

[formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 88583228) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID88583228
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name[formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O6/c1-2-9(16)14(8-15)20-12(19)4-3-7-13-10(17)5-6-11(13)18/h5-6,8H,2-4,7H2,1H3
InChIKeyPYOAHUVCWIOFLX-UHFFFAOYSA-N
XLogP-0.46
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.46
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
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 60036404
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87930817
(Sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89137078

Frequently Asked Questions

What is the IUPAC name of [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 88583228) is [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate is CCC(=O)N(C=O)OC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is PYOAHUVCWIOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-9(16)14(8-15)20-12(19)4-3-7-13-10(17)5-6-11(13)18/h5-6,8H,2-4,7H2,1H3.
What are the key properties of [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 282.25 g/mol, XLogP of -0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 88583228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).