2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid

C7H8N2O4S2 — CID 138492249

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid
SMILESO=C(O)C(CNSS)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4S2/c10-5-1-2-6(11)9(5)4(7(12)13)3-8-15-14/h1-2,4,8,14H,3H2,(H,12,13)
InChIKeyRCUYLZWACLSARJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.55
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid

2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid (PubChem CID 138492249) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid
PubChem CID138492249
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid
SMILESO=C(O)C(CNSS)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4S2/c10-5-1-2-6(11)9(5)4(7(12)13)3-8-15-14/h1-2,4,8,14H,3H2,(H,12,13)
InChIKeyRCUYLZWACLSARJ-UHFFFAOYSA-N
XLogP-0.55
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid (CID 138492249) is 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid is O=C(O)C(CNSS)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid?
The InChIKey is RCUYLZWACLSARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c10-5-1-2-6(11)9(5)4(7(12)13)3-8-15-14/h1-2,4,8,14H,3H2,(H,12,13).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid?
2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid is sourced from PubChem (CID 138492249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).