(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid

C₁₆H₂₄N₂O₆S — CID 155046051

About (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid

(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046051) has the molecular formula C₁₆H₂₄N₂O₆S and a molecular weight of 372.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
• PubChem CID: 155046051
• Molecular Formula: C₁₆H₂₄N₂O₆S
• Molecular Weight: 372.44 g/mol
• Exact Mass: 372.14
• IUPAC Name: (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO)S(C)(=O)=O)cc1
• InChI: InChI=1S/C16H24N2O6S/c1-11-8-14(15(10-19)18(11)16(20)21)17(25(3,22)23)9-12-4-6-13(24-2)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,20,21)/t11-,14+,15+/m1/s1
• InChIKey: RYWZZPFRMVTEST-UGFHNGPFSA-N
• XLogP: 0.96
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.44
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?

The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid (CID 155046051) is (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid is COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO)S(C)(=O)=O)cc1.

What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?

The InChIKey is RYWZZPFRMVTEST-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11-8-14(15(10-19)18(11)16(20)21)17(25(3,22)23)9-12-4-6-13(24-2)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3,(H,20,21)/t11-,14+,15+/m1/s1.

What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid?

(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155046051 — identifiers, structure, computed properties (public domain)

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