2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid

C21H22F3N3O7S — CID 172802931

About 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid

2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid (PubChem CID 172802931) has the molecular formula C21H22F3N3O7S and a molecular weight of 517.48 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid
• PubChem CID: 172802931
• Molecular Formula: C21H22F3N3O7S
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid
• SMILES: CS[C@@H]1O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1CC(=O)O
• InChI: InChI=1S/C21H22F3N3O7S/c1-9(28)33-8-16-11(5-17(29)30)20(12(6-18(31)32)21(34-16)35-2)27-7-15(25-26-27)10-3-13(22)19(24)14(23)4-10/h3-4,7,11-12,16,20-21H,5-6,8H2,1-2H3,(H,29,30)(H,31,32)/t11-,12+,16-,20-,21-/m0/s1
• InChIKey: RCQCRBOFTZLDJV-ZDNYHJPXSA-N
• XLogP: 2.74
• TPSA: 140.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid (CID 172802931) is 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid is CS[C@@H]1O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid?

The InChIKey is RCQCRBOFTZLDJV-ZDNYHJPXSA-N. The full InChI is InChI=1S/C21H22F3N3O7S/c1-9(28)33-8-16-11(5-17(29)30)20(12(6-18(31)32)21(34-16)35-2)27-7-15(25-26-27)10-3-13(22)19(24)14(23)4-10/h3-4,7,11-12,16,20-21H,5-6,8H2,1-2H3,(H,29,30)(H,31,32)/t11-,12+,16-,20-,21-/m0/s1.

What are the key properties of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid?

2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid has a molecular weight of 517.48 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid is sourced from PubChem (CID 172802931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).