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

C18H20N4O6S — CID 4964354

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

4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid (PubChem CID 4964354) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
• PubChem CID: 4964354
• Molecular Formula: C18H20N4O6S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.11
• IUPAC Name: 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
• SMILES: CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H20N4O6S/c1-8(14(24)21-11(18(27)28)6-13(19)23)20-15(25)12-7-29-17-10-5-3-2-4-9(10)16(26)22(12)17/h2-5,8,11-12,17H,6-7H2,1H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
• InChIKey: FHNDFZKFWUYIOM-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid (CID 4964354) is 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid.

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

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

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

The InChIKey is FHNDFZKFWUYIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-8(14(24)21-11(18(27)28)6-13(19)23)20-15(25)12-7-29-17-10-5-3-2-4-9(10)16(26)22(12)17/h2-5,8,11-12,17H,6-7H2,1H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28).

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

4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid has a molecular weight of 420.45 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid is sourced from PubChem (CID 4964354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).