2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid

C24H34ClN3O8S — CID 88954959

About 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid

2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 88954959) has the molecular formula C24H34ClN3O8S and a molecular weight of 560.07 g/mol. Its IUPAC name is 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid
• PubChem CID: 88954959
• Molecular Formula: C24H34ClN3O8S
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid
• SMILES: C=C1CN(C(=O)[C@H](NC(=O)NCC(C)(C)OC(=O)CS(=O)(=O)O)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H34ClN3O8S/c1-15(2)20(27-22(31)26-14-23(4,5)36-19(29)13-37(33,34)35)21(30)28-11-10-24(32,16(3)12-28)17-6-8-18(25)9-7-17/h6-9,15,20,32H,3,10-14H2,1-2,4-5H3,(H2,26,27,31)(H,33,34,35)/t20-,24-/m1/s1
• InChIKey: XWFQGNZQZYIMQP-HYBUGGRVSA-N
• XLogP: 1.85
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid?

The IUPAC name of 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid (CID 88954959) is 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid is C=C1CN(C(=O)[C@H](NC(=O)NCC(C)(C)OC(=O)CS(=O)(=O)O)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid?

The InChIKey is XWFQGNZQZYIMQP-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H34ClN3O8S/c1-15(2)20(27-22(31)26-14-23(4,5)36-19(29)13-37(33,34)35)21(30)28-11-10-24(32,16(3)12-28)17-6-8-18(25)9-7-17/h6-9,15,20,32H,3,10-14H2,1-2,4-5H3,(H2,26,27,31)(H,33,34,35)/t20-,24-/m1/s1.

What are the key properties of 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid?

2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 560.07 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 88954959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).