2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid

C21H26ClN3O7S — CID 69065287

IUPAC2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H26ClN3O7S/c1-15(20(28)23-9-11-32-12-10-23)24-8-6-18(21(24)29)25(14-19(26)27)33(30,31)13-7-16-2-4-17(22)5-3-16/h2-5,7,13,15,18H,6,8-12,14H2,1H3,(H,26,27)/b13-7+/t15-,18-/m0/s1
InChIKeyBEUVFPREGFKXAD-KUJPFMKMSA-N
MW499.97 g/mol
LogP0.88
Rot. Bonds8

About 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid

2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid (PubChem CID 69065287) has the molecular formula C21H26ClN3O7S and a molecular weight of 499.97 g/mol. Its IUPAC name is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid
PubChem CID69065287
Molecular FormulaC21H26ClN3O7S
Molecular Weight499.97 g/mol
Exact Mass499.12
IUPAC Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H26ClN3O7S/c1-15(20(28)23-9-11-32-12-10-23)24-8-6-18(21(24)29)25(14-19(26)27)33(30,31)13-7-16-2-4-17(22)5-3-16/h2-5,7,13,15,18H,6,8-12,14H2,1H3,(H,26,27)/b13-7+/t15-,18-/m0/s1
InChIKeyBEUVFPREGFKXAD-KUJPFMKMSA-N
XLogP0.88
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid (CID 69065287) is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid is C[C@@H](C(=O)N1CCOCC1)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)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The InChIKey is BEUVFPREGFKXAD-KUJPFMKMSA-N. The full InChI is InChI=1S/C21H26ClN3O7S/c1-15(20(28)23-9-11-32-12-10-23)24-8-6-18(21(24)29)25(14-19(26)27)33(30,31)13-7-16-2-4-17(22)5-3-16/h2-5,7,13,15,18H,6,8-12,14H2,1H3,(H,26,27)/b13-7+/t15-,18-/m0/s1.
What are the key properties of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid has a molecular weight of 499.97 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 69065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).