2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid

C22H28ClN3O6S — CID 69329196

About 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid

2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 69329196) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
• PubChem CID: 69329196
• Molecular Formula: C22H28ClN3O6S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
• SMILES: C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H28ClN3O6S/c1-16(21(29)24-11-3-2-4-12-24)25-13-9-19(22(25)30)26(15-20(27)28)33(31,32)14-10-17-5-7-18(23)8-6-17/h5-8,10,14,16,19H,2-4,9,11-13,15H2,1H3,(H,27,28)/b14-10+/t16-,19-/m0/s1
• InChIKey: OBLCXJFXHYMBLU-UEAZWZDRSA-N
• XLogP: 2.03
• TPSA: 115.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid (CID 69329196) is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The canonical SMILES for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid is C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O.

What is the InChIKey of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The InChIKey is OBLCXJFXHYMBLU-UEAZWZDRSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-16(21(29)24-11-3-2-4-12-24)25-13-9-19(22(25)30)26(15-20(27)28)33(31,32)14-10-17-5-7-18(23)8-6-17/h5-8,10,14,16,19H,2-4,9,11-13,15H2,1H3,(H,27,28)/b14-10+/t16-,19-/m0/s1.

What are the key properties of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 498.00 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 69329196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).