(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C23H22ClNO6S — CID 54499299

IUPAC(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO6S/c1-14(26)32-20(13-21(27)25-12-2-3-19(25)23(29)30)22(28)15-4-8-17(9-5-15)31-18-10-6-16(24)7-11-18/h4-11,19-20H,2-3,12-13H2,1H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyYBHQSLRGUGJBNN-XJDOXCRVSA-N
MW475.95 g/mol
LogP4.43
Rot. Bonds8

About (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54499299) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54499299
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Name(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO6S/c1-14(26)32-20(13-21(27)25-12-2-3-19(25)23(29)30)22(28)15-4-8-17(9-5-15)31-18-10-6-16(24)7-11-18/h4-11,19-20H,2-3,12-13H2,1H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyYBHQSLRGUGJBNN-XJDOXCRVSA-N
XLogP4.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 54532620
(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 88745968
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365109
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
(4R)-3-(3-acetylsulfanyl-4-naphthalen-2-yl-4-oxobutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54557419
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 54499299) is (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YBHQSLRGUGJBNN-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-14(26)32-20(13-21(27)25-12-2-3-19(25)23(29)30)22(28)15-4-8-17(9-5-15)31-18-10-6-16(24)7-11-18/h4-11,19-20H,2-3,12-13H2,1H3,(H,29,30)/t19-,20?/m0/s1.
What are the key properties of (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 475.95 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).