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

C13H22N4O3S — CID 62819300

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

2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 62819300) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid
• PubChem CID: 62819300
• Molecular Formula: C13H22N4O3S
• Molecular Weight: 314.41 g/mol
• Exact Mass: 314.14
• IUPAC Name: 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid
• SMILES: CCN(C(=O)CSc1nncn1C(C)C)C(C)(C)C(=O)O
• InChI: InChI=1S/C13H22N4O3S/c1-6-17(13(4,5)11(19)20)10(18)7-21-12-15-14-8-16(12)9(2)3/h8-9H,6-7H2,1-5H3,(H,19,20)
• InChIKey: LQHQJLUQSDKGID-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid (CID 62819300) is 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid is CCN(C(=O)CSc1nncn1C(C)C)C(C)(C)C(=O)O.

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

The InChIKey is LQHQJLUQSDKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-6-17(13(4,5)11(19)20)10(18)7-21-12-15-14-8-16(12)9(2)3/h8-9H,6-7H2,1-5H3,(H,19,20).

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

2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62819300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).