2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid

C19H18ClN3O6S — CID 155552113

IUPAC2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O6S/c20-12-3-1-11(2-4-12)18-15(19(27)22-10-17(25)26)9-16(24)23(18)13-5-7-14(8-6-13)30(21,28)29/h1-8,15,18H,9-10H2,(H,22,27)(H,25,26)(H2,21,28,29)/t15-,18+/m0/s1
InChIKeyRYZBYQZMIOEJRN-MAUKXSAKSA-N
MW451.89 g/mol
LogP1.28
Rot. Bonds6

About 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid

2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 155552113) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID155552113
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O6S/c20-12-3-1-11(2-4-12)18-15(19(27)22-10-17(25)26)9-16(24)23(18)13-5-7-14(8-6-13)30(21,28)29/h1-8,15,18H,9-10H2,(H,22,27)(H,25,26)(H2,21,28,29)/t15-,18+/m0/s1
InChIKeyRYZBYQZMIOEJRN-MAUKXSAKSA-N
XLogP1.28
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid (CID 155552113) is 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid is NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is RYZBYQZMIOEJRN-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c20-12-3-1-11(2-4-12)18-15(19(27)22-10-17(25)26)9-16(24)23(18)13-5-7-14(8-6-13)30(21,28)29/h1-8,15,18H,9-10H2,(H,22,27)(H,25,26)(H2,21,28,29)/t15-,18+/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 451.89 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 155552113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).