5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid

C21H21NO5S — CID 57072381

IUPAC5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2O)N1C(=O)CC(=S)C(O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c23-17-9-5-4-8-14(17)15-10-11-16(21(26)27)22(15)19(24)12-18(28)20(25)13-6-2-1-3-7-13/h1-9,15-16,20,23,25H,10-12H2,(H,26,27)
InChIKeyNJGKKAMHAFFLBK-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.00
Rot. Bonds6

About 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid

5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 57072381) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID57072381
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2O)N1C(=O)CC(=S)C(O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c23-17-9-5-4-8-14(17)15-10-11-16(21(26)27)22(15)19(24)12-18(28)20(25)13-6-2-1-3-7-13/h1-9,15-16,20,23,25H,10-12H2,(H,26,27)
InChIKeyNJGKKAMHAFFLBK-UHFFFAOYSA-N
XLogP3.00
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 57225942
5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18928046
1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 74994073
5-(2-hydroxyphenyl)-1-[3-(4-methylbenzoyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 13362060
(2S,5R)-5-(2-methoxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10743060
5-(2-chlorophenyl)-1-(2-hydroxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141379002
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 19968180
methyl (2S)-1-(2-aminoacetyl)-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate
CID 15837674
N-ethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 122270460
(2S)-5-(4-methylphenyl)-1-[2-[(3-phenyl-2-sulfanylpropanoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 15837678
(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 15837657
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid (CID 57072381) is 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(c2ccccc2O)N1C(=O)CC(=S)C(O)c1ccccc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NJGKKAMHAFFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c23-17-9-5-4-8-14(17)15-10-11-16(21(26)27)22(15)19(24)12-18(28)20(25)13-6-2-1-3-7-13/h1-9,15-16,20,23,25H,10-12H2,(H,26,27).
What are the key properties of 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid?
5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57072381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).