(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C19H15Cl2NO4S — CID 28748220

IUPAC(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H15Cl2NO4S/c20-12-5-7-13(8-6-12)22-17(23)10-15(18(22)24)27-16(19(25)26)9-11-3-1-2-4-14(11)21/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16+/m1/s1
InChIKeyRTEUITFUJNGHCD-CVEARBPZSA-N
MW424.31 g/mol
LogP4.05
Rot. Bonds6

About (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 28748220) has the molecular formula C19H15Cl2NO4S and a molecular weight of 424.31 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID28748220
Molecular FormulaC19H15Cl2NO4S
Molecular Weight424.31 g/mol
Exact Mass423.01
IUPAC Name(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H15Cl2NO4S/c20-12-5-7-13(8-6-12)22-17(23)10-15(18(22)24)27-16(19(25)26)9-11-3-1-2-4-14(11)21/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16+/m1/s1
InChIKeyRTEUITFUJNGHCD-CVEARBPZSA-N
XLogP4.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
CID 66137609
3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 5263490
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
N-(2-chlorophenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 7393004

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 28748220) is (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)[C@H](Cc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is RTEUITFUJNGHCD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H15Cl2NO4S/c20-12-5-7-13(8-6-12)22-17(23)10-15(18(22)24)27-16(19(25)26)9-11-3-1-2-4-14(11)21/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 424.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 28748220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).