(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate

C8H10N2O4S — CID 89137078

IUPAC(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)ONS
InChIInChI=1S/C8H10N2O4S/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15/h3-4,9,15H,1-2,5H2
InChIKeyVJGUYDHDAFZROO-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.42
Rot. Bonds5

About (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate

(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 89137078) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID89137078
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)ONS
InChIInChI=1S/C8H10N2O4S/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15/h3-4,9,15H,1-2,5H2
InChIKeyVJGUYDHDAFZROO-UHFFFAOYSA-N
XLogP-0.42
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
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
(Sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)-3-(trioxidanylsulfanyl)butanoate
CID 57945498
4-(2,5-Dioxopyrrol-1-yl)butanoyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87396636
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
Amino 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90273773
Methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90851952

Frequently Asked Questions

What is the IUPAC name of (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 89137078) is (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate is O=C(CCCN1C(=O)C=CC1=O)ONS.
What is the InChIKey of (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is VJGUYDHDAFZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15/h3-4,9,15H,1-2,5H2.
What are the key properties of (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 230.24 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 89137078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).