2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid

C13H20N6O8S2 — CID 57369235

About 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid

2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid (PubChem CID 57369235) has the molecular formula C13H20N6O8S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid
• PubChem CID: 57369235
• Molecular Formula: C13H20N6O8S2
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.08
• IUPAC Name: 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid
• SMILES: CC(NS(=O)(=O)O)C(NC(=O)C(=NOC(C)(C)C(N)=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C13H20N6O8S2/c1-5(19-29(24,25)26)7(10(21)22)17-9(20)8(6-4-28-12(15)16-6)18-27-13(2,3)11(14)23/h4-5,7,19H,1-3H3,(H2,14,23)(H2,15,16)(H,17,20)(H,21,22)(H,24,25,26)
• InChIKey: SOFNQUFSURUYTQ-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 236.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid?

The IUPAC name of 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid (CID 57369235) is 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid.

What is the SMILES notation for 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid?

The canonical SMILES for 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid is CC(NS(=O)(=O)O)C(NC(=O)C(=NOC(C)(C)C(N)=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid?

The InChIKey is SOFNQUFSURUYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O8S2/c1-5(19-29(24,25)26)7(10(21)22)17-9(20)8(6-4-28-12(15)16-6)18-27-13(2,3)11(14)23/h4-5,7,19H,1-3H3,(H2,14,23)(H2,15,16)(H,17,20)(H,21,22)(H,24,25,26).

What are the key properties of 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid?

2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid has a molecular weight of 452.47 g/mol, XLogP of -1.94, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid is sourced from PubChem (CID 57369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).