2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H23N3O3S — CID 103112897

About 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 103112897) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
• PubChem CID: 103112897
• Molecular Formula: C14H23N3O3S
• Molecular Weight: 313.42 g/mol
• Exact Mass: 313.15
• IUPAC Name: 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
• SMILES: CCN(C)C(=O)C(C)n1c(C(C)C)cnc1SCC(=O)O
• InChI: InChI=1S/C14H23N3O3S/c1-6-16(5)13(20)10(4)17-11(9(2)3)7-15-14(17)21-8-12(18)19/h7,9-10H,6,8H2,1-5H3,(H,18,19)
• InChIKey: CTWPWCCGEAYZDR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 103112897) is 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CCN(C)C(=O)C(C)n1c(C(C)C)cnc1SCC(=O)O.

What is the InChIKey of 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

The InChIKey is CTWPWCCGEAYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-6-16(5)13(20)10(4)17-11(9(2)3)7-15-14(17)21-8-12(18)19/h7,9-10H,6,8H2,1-5H3,(H,18,19).

What are the key properties of 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?

2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103112897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).