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

C22H25NO6S — CID 87431859

IUPAC(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(C(=O)O)C(CCOS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H25NO6S/c1-16(17-9-5-3-6-10-17)23-15-22(2,21(25)26)19(20(23)24)13-14-29-30(27,28)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,25,26)/t16-,19?,22-/m1/s1
InChIKeyDPDIRIHZHVHCMP-ZDUIXAHXSA-N
MW431.51 g/mol
LogP3.09
Rot. Bonds8

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

(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 87431859) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
PubChem CID87431859
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(C(=O)O)C(CCOS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H25NO6S/c1-16(17-9-5-3-6-10-17)23-15-22(2,21(25)26)19(20(23)24)13-14-29-30(27,28)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,25,26)/t16-,19?,22-/m1/s1
InChIKeyDPDIRIHZHVHCMP-ZDUIXAHXSA-N
XLogP3.09
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.09
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]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (CID 87431859) is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is C[C@H](c1ccccc1)N1C[C@@](C)(C(=O)O)C(CCOS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DPDIRIHZHVHCMP-ZDUIXAHXSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-16(17-9-5-3-6-10-17)23-15-22(2,21(25)26)19(20(23)24)13-14-29-30(27,28)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,25,26)/t16-,19?,22-/m1/s1.
What are the key properties of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 3.09, 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]-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87431859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).