1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid

C22H23ClN2O5S — CID 74994073

IUPAC1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C(C(=O)O)CCC1c1ccccc1O)C(S)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c23-14-7-5-13(6-8-14)11-19(31)21(28)24-12-20(27)25-16(9-10-17(25)22(29)30)15-3-1-2-4-18(15)26/h1-8,16-17,19,26,31H,9-12H2,(H,24,28)(H,29,30)
InChIKeyGRBDVLQGSAADPT-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid

1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 74994073) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID74994073
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C(C(=O)O)CCC1c1ccccc1O)C(S)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c23-14-7-5-13(6-8-14)11-19(31)21(28)24-12-20(27)25-16(9-10-17(25)22(29)30)15-3-1-2-4-18(15)26/h1-8,16-17,19,26,31H,9-12H2,(H,24,28)(H,29,30)
InChIKeyGRBDVLQGSAADPT-UHFFFAOYSA-N
XLogP2.82
TPSA106.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid (CID 74994073) is 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1C(C(=O)O)CCC1c1ccccc1O)C(S)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GRBDVLQGSAADPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c23-14-7-5-13(6-8-14)11-19(31)21(28)24-12-20(27)25-16(9-10-17(25)22(29)30)15-3-1-2-4-18(15)26/h1-8,16-17,19,26,31H,9-12H2,(H,24,28)(H,29,30).
What are the key properties of 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 462.96 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 74994073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).