(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

C26H33NO6S — CID 87150532

IUPAC(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C(=O)C(CCOS(=O)(=O)c2ccccc2)[C@](C)(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C26H33NO6S/c1-18(19-12-8-6-9-13-19)27-22(28)21(26(5,24(29)30)23(27)25(2,3)4)16-17-33-34(31,32)20-14-10-7-11-15-20/h6-15,18,21,23H,16-17H2,1-5H3,(H,29,30)/t18-,21?,23?,26+/m1/s1
InChIKeyNQKUISVKWDTXTD-CSJAMEAYSA-N
MW487.62 g/mol
LogP4.51
Rot. Bonds8

About (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 87150532) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
PubChem CID87150532
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C(=O)C(CCOS(=O)(=O)c2ccccc2)[C@](C)(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C26H33NO6S/c1-18(19-12-8-6-9-13-19)27-22(28)21(26(5,24(29)30)23(27)25(2,3)4)16-17-33-34(31,32)20-14-10-7-11-15-20/h6-15,18,21,23H,16-17H2,1-5H3,(H,29,30)/t18-,21?,23?,26+/m1/s1
InChIKeyNQKUISVKWDTXTD-CSJAMEAYSA-N
XLogP4.51
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (CID 87150532) is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is C[C@H](c1ccccc1)N1C(=O)C(CCOS(=O)(=O)c2ccccc2)[C@](C)(C(=O)O)C1C(C)(C)C.
What is the InChIKey of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NQKUISVKWDTXTD-CSJAMEAYSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-18(19-12-8-6-9-13-19)27-22(28)21(26(5,24(29)30)23(27)25(2,3)4)16-17-33-34(31,32)20-14-10-7-11-15-20/h6-15,18,21,23H,16-17H2,1-5H3,(H,29,30)/t18-,21?,23?,26+/m1/s1.
What are the key properties of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
(3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-2-tert-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).