3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C19H20N6O5S2 — CID 16729273

About 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729273) has the molecular formula C19H20N6O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 16729273
• Molecular Formula: C19H20N6O5S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.09
• IUPAC Name: 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
• InChI: InChI=1S/C19H20N6O5S2/c1-30-16(28)11-32-19-23-22-14(25(19)24-17(29)12-5-3-2-4-6-12)9-13-10-31-18(21-13)20-8-7-15(26)27/h2-6,10H,7-9,11H2,1H3,(H,20,21)(H,24,29)(H,26,27)
• InChIKey: NEIJRIAWODLSCP-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729273) is 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1.

What is the InChIKey of 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is NEIJRIAWODLSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S2/c1-30-16(28)11-32-19-23-22-14(25(19)24-17(29)12-5-3-2-4-6-12)9-13-10-31-18(21-13)20-8-7-15(26)27/h2-6,10H,7-9,11H2,1H3,(H,20,21)(H,24,29)(H,26,27).

What are the key properties of 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 476.54 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-benzamido-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).