(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid

C18H25NO6S — CID 154988416

IUPAC(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(=O)O)C(=O)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)17(21)19(16(13)20)14(5-2)18(22)23/h7-10,13-16,20H,4-6H2,1-3H3,(H,22,23)/t13-,14+,15?,16?/m1/s1
InChIKeyYCNPQZBRDIIZPM-QVOMUQBLSA-N
MW383.47 g/mol
LogP1.58
Rot. Bonds7

About (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid

(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid (PubChem CID 154988416) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid
PubChem CID154988416
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(=O)O)C(=O)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)17(21)19(16(13)20)14(5-2)18(22)23/h7-10,13-16,20H,4-6H2,1-3H3,(H,22,23)/t13-,14+,15?,16?/m1/s1
InChIKeyYCNPQZBRDIIZPM-QVOMUQBLSA-N
XLogP1.58
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid (CID 154988416) is (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid is CCC[C@H]1C(O)N([C@@H](CC)C(=O)O)C(=O)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid?
The InChIKey is YCNPQZBRDIIZPM-QVOMUQBLSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)17(21)19(16(13)20)14(5-2)18(22)23/h7-10,13-16,20H,4-6H2,1-3H3,(H,22,23)/t13-,14+,15?,16?/m1/s1.
What are the key properties of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid has a molecular weight of 383.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 154988416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).