4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C11H17N5O4S — CID 43357188

About 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43357188) has the molecular formula C11H17N5O4S and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
• PubChem CID: 43357188
• Molecular Formula: C11H17N5O4S
• Molecular Weight: 315.36 g/mol
• Exact Mass: 315.10
• IUPAC Name: 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
• SMILES: CC(C)n1cnnc1SCC(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C11H17N5O4S/c1-6(2)16-5-13-15-11(16)21-4-9(18)14-7(10(19)20)3-8(12)17/h5-7H,3-4H2,1-2H3,(H2,12,17)(H,14,18)(H,19,20)
• InChIKey: RIMGKEAJXWPBMD-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.36
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The IUPAC name of 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43357188) is 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The canonical SMILES for 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CC(C)n1cnnc1SCC(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The InChIKey is RIMGKEAJXWPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S/c1-6(2)16-5-13-15-11(16)21-4-9(18)14-7(10(19)20)3-8(12)17/h5-7H,3-4H2,1-2H3,(H2,12,17)(H,14,18)(H,19,20).

What are the key properties of 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 315.36 g/mol, XLogP of -0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-4-oxo-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43357188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).