(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid

C15H16INO4S — CID 168704574

IUPAC(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1
InChIInChI=1S/C15H16INO4S/c1-9(18)22-12-7-14(19)17(8-12)13(15(20)21)6-10-2-4-11(16)5-3-10/h2-5,12-13H,6-8H2,1H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyUGKLDMFISHWAPP-ABLWVSNPSA-N
MW433.27 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid (PubChem CID 168704574) has the molecular formula C15H16INO4S and a molecular weight of 433.27 g/mol. Its IUPAC name is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
PubChem CID168704574
Molecular FormulaC15H16INO4S
Molecular Weight433.27 g/mol
Exact Mass432.98
IUPAC Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1
InChIInChI=1S/C15H16INO4S/c1-9(18)22-12-7-14(19)17(8-12)13(15(20)21)6-10-2-4-11(16)5-3-10/h2-5,12-13H,6-8H2,1H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyUGKLDMFISHWAPP-ABLWVSNPSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
CID 168704579
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid (CID 168704574) is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid is CC(=O)SC1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The InChIKey is UGKLDMFISHWAPP-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H16INO4S/c1-9(18)22-12-7-14(19)17(8-12)13(15(20)21)6-10-2-4-11(16)5-3-10/h2-5,12-13H,6-8H2,1H3,(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid has a molecular weight of 433.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 168704574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).