4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C26H30N4O6S — CID 6688656

About 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6688656) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6688656
• Molecular Formula: C26H30N4O6S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCC(=O)O)c2)O[C@H]1CSc1nncn1C
• InChI: InChI=1S/C26H30N4O6S/c1-16-21(14-37-26-29-27-15-30(26)2)35-25(36-24(16)18-8-6-17(13-31)7-9-18)19-4-3-5-20(12-19)28-22(32)10-11-23(33)34/h3-9,12,15-16,21,24-25,31H,10-11,13-14H2,1-2H3,(H,28,32)(H,33,34)/t16-,21+,24?,25+/m1/s1
• InChIKey: FRHGNOVPYQDMJJ-ULDLMVGTSA-N
• XLogP: 3.69
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6688656) is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCC(=O)O)c2)O[C@H]1CSc1nncn1C.

What is the InChIKey of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is FRHGNOVPYQDMJJ-ULDLMVGTSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-16-21(14-37-26-29-27-15-30(26)2)35-25(36-24(16)18-8-6-17(13-31)7-9-18)19-4-3-5-20(12-19)28-22(32)10-11-23(33)34/h3-9,12,15-16,21,24-25,31H,10-11,13-14H2,1-2H3,(H,28,32)(H,33,34)/t16-,21+,24?,25+/m1/s1.

What are the key properties of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 526.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6688656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).