4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid

C15H15N3O5S — CID 4837578

About 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid

4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid (PubChem CID 4837578) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid
• PubChem CID: 4837578
• Molecular Formula: C15H15N3O5S
• Molecular Weight: 349.37 g/mol
• Exact Mass: 349.07
• IUPAC Name: 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid
• SMILES: NC(=O)CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)O
• InChI: InChI=1S/C15H15N3O5S/c16-11(19)5-9(15(22)23)17-12(20)10-6-24-14-8-4-2-1-3-7(8)13(21)18(10)14/h1-4,9-10,14H,5-6H2,(H2,16,19)(H,17,20)(H,22,23)
• InChIKey: BXHVGYUSWSVSIY-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.37
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid?

The IUPAC name of 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid (CID 4837578) is 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid.

What is the SMILES notation for 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid?

The canonical SMILES for 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid is NC(=O)CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)O.

What is the InChIKey of 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid?

The InChIKey is BXHVGYUSWSVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c16-11(19)5-9(15(22)23)17-12(20)10-6-24-14-8-4-2-1-3-7(8)13(21)18(10)14/h1-4,9-10,14H,5-6H2,(H2,16,19)(H,17,20)(H,22,23).

What are the key properties of 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid?

4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid has a molecular weight of 349.37 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 4837578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).