4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid

C11H12N4O3Se — CID 64895809

IUPAC4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C11H12N4O3Se/c12-6(4-5-9(16)17)11(18)13-7-2-1-3-8-10(7)15-19-14-8/h1-3,6H,4-5,12H2,(H,13,18)(H,16,17)
InChIKeyWLRTWMUPWGFPRT-UHFFFAOYSA-N
MW327.20 g/mol
LogP-0.18
Rot. Bonds5

About 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid

4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid (PubChem CID 64895809) has the molecular formula C11H12N4O3Se and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
PubChem CID64895809
Molecular FormulaC11H12N4O3Se
Molecular Weight327.20 g/mol
Exact Mass328.01
IUPAC Name4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C11H12N4O3Se/c12-6(4-5-9(16)17)11(18)13-7-2-1-3-8-10(7)15-19-14-8/h1-3,6H,4-5,12H2,(H,13,18)(H,16,17)
InChIKeyWLRTWMUPWGFPRT-UHFFFAOYSA-N
XLogP-0.18
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-(2,1,3-benzoselenadiazol-4-yl)-2-methylheptanamide
CID 65290319
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659
4-amino-5-[(2-methyl-3-pyridinyl)amino]-5-oxopentanoic acid
CID 79043536
4-amino-5-[(2-methylquinolin-4-yl)amino]-5-oxopentanoic acid
CID 64894250
4-amino-5-oxo-5-(pyrimidin-2-ylamino)pentanoic acid
CID 64895405
N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
CID 63307741
4-amino-5-oxo-5-[(2-pyrazol-1-yl-3-pyridinyl)amino]pentanoic acid
CID 64889290
4-amino-5-[(8-methylquinolin-5-yl)amino]-5-oxopentanoic acid
CID 64895232
4-amino-5-[2-(methylsulfamoyl)anilino]-5-oxopentanoic acid
CID 64896402
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
4-amino-5-[(3-hydroxy-2-pyridinyl)amino]-5-oxopentanoic acid
CID 113392266
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid (CID 64895809) is 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1cccc2n[se]nc12.
What is the InChIKey of 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The InChIKey is WLRTWMUPWGFPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3Se/c12-6(4-5-9(16)17)11(18)13-7-2-1-3-8-10(7)15-19-14-8/h1-3,6H,4-5,12H2,(H,13,18)(H,16,17).
What are the key properties of 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid has a molecular weight of 327.20 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 64895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).