(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid

C25H32NO8S2+ — CID 57317345

IUPAC(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@](O)(OS(=O)(=O)c3ccc(C)cc3)CC2C)cc1
InChIInChI=1S/C25H31NO8S2/c1-17-5-11-22(12-6-17)36(31,32)34-25(30)13-19(3)26(16-25,24(28)29)23(27)18(2)14-35-15-20-7-9-21(33-4)10-8-20/h5-12,18-19,30H,13-16H2,1-4H3/p+1/t18?,19?,25-,26+/m1/s1
InChIKeyKCRYMRSVTCHONP-GTDXGSHGSA-O
MW538.66 g/mol
LogP3.78
Rot. Bonds9

About (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid

(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57317345) has the molecular formula C25H32NO8S2+ and a molecular weight of 538.66 g/mol. Its IUPAC name is (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid
PubChem CID57317345
Molecular FormulaC25H32NO8S2+
Molecular Weight538.66 g/mol
Exact Mass538.16
IUPAC Name(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@](O)(OS(=O)(=O)c3ccc(C)cc3)CC2C)cc1
InChIInChI=1S/C25H31NO8S2/c1-17-5-11-22(12-6-17)36(31,32)34-25(30)13-19(3)26(16-25,24(28)29)23(27)18(2)14-35-15-20-7-9-21(33-4)10-8-20/h5-12,18-19,30H,13-16H2,1-4H3/p+1/t18?,19?,25-,26+/m1/s1
InChIKeyKCRYMRSVTCHONP-GTDXGSHGSA-O
XLogP3.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid (CID 57317345) is (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid is COc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@](O)(OS(=O)(=O)c3ccc(C)cc3)CC2C)cc1.
What is the InChIKey of (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KCRYMRSVTCHONP-GTDXGSHGSA-O. The full InChI is InChI=1S/C25H31NO8S2/c1-17-5-11-22(12-6-17)36(31,32)34-25(30)13-19(3)26(16-25,24(28)29)23(27)18(2)14-35-15-20-7-9-21(33-4)10-8-20/h5-12,18-19,30H,13-16H2,1-4H3/p+1/t18?,19?,25-,26+/m1/s1.
What are the key properties of (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 538.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57317345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).