(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C22H27NO7S — CID 118050554

About (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050554) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
• PubChem CID: 118050554
• Molecular Formula: C22H27NO7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.15
• IUPAC Name: (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
• SMILES: COCC1CC(C#Cc2ccc(N3C[C@H](C[C@](C)(C(=O)O)S(C)(=O)=O)OC3=O)cc2)C1
• InChI: InChI=1S/C22H27NO7S/c1-22(20(24)25,31(3,27)28)12-19-13-23(21(26)30-19)18-8-6-15(7-9-18)4-5-16-10-17(11-16)14-29-2/h6-9,16-17,19H,10-14H2,1-3H3,(H,24,25)/t16?,17?,19-,22+/m0/s1
• InChIKey: DDAIWECHTZMYKQ-LAWIFXJCSA-N
• XLogP: 2.31
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The IUPAC name of (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050554) is (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

What is the SMILES notation for (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The canonical SMILES for (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is COCC1CC(C#Cc2ccc(N3C[C@H](C[C@](C)(C(=O)O)S(C)(=O)=O)OC3=O)cc2)C1.

What is the InChIKey of (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The InChIKey is DDAIWECHTZMYKQ-LAWIFXJCSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(20(24)25,31(3,27)28)12-19-13-23(21(26)30-19)18-8-6-15(7-9-18)4-5-16-10-17(11-16)14-29-2/h6-9,16-17,19H,10-14H2,1-3H3,(H,24,25)/t16?,17?,19-,22+/m0/s1.

What are the key properties of (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 449.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).