(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid

C14H18N2O5S — CID 168716607

IUPAC(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CC(S(N)(=O)=O)CC2=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-9-2-4-10(5-3-9)6-12(14(18)19)16-8-11(7-13(16)17)22(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21)/t11?,12-/m0/s1
InChIKeyHESQGCRAHCEJQE-KIYNQFGBSA-N
MW326.37 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid

(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid (PubChem CID 168716607) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
PubChem CID168716607
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CC(S(N)(=O)=O)CC2=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-9-2-4-10(5-3-9)6-12(14(18)19)16-8-11(7-13(16)17)22(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21)/t11?,12-/m0/s1
InChIKeyHESQGCRAHCEJQE-KIYNQFGBSA-N
XLogP-0.12
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716602
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713336
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 168655640
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716741
1-(1-hydroxy-3-phenylpropan-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168716672
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716429
(2S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716442
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
3-hydroxy-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716351
(2S,3S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)pentanoic acid
CID 168716361

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid (CID 168716607) is (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CC(S(N)(=O)=O)CC2=O)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The InChIKey is HESQGCRAHCEJQE-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9-2-4-10(5-3-9)6-12(14(18)19)16-8-11(7-13(16)17)22(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid has a molecular weight of 326.37 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168716607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).