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

C16H16N2O4S — CID 168704579

IUPAC(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](Cc2cccc(C#N)c2)C(=O)O)C1
InChIInChI=1S/C16H16N2O4S/c1-10(19)23-13-7-15(20)18(9-13)14(16(21)22)6-11-3-2-4-12(5-11)8-17/h2-5,13-14H,6-7,9H2,1H3,(H,21,22)/t13?,14-/m0/s1
InChIKeyFTNPBZDILYEUKG-KZUDCZAMSA-N
MW332.38 g/mol
LogP1.43
Rot. Bonds5

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

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid (PubChem CID 168704579) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
PubChem CID168704579
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](Cc2cccc(C#N)c2)C(=O)O)C1
InChIInChI=1S/C16H16N2O4S/c1-10(19)23-13-7-15(20)18(9-13)14(16(21)22)6-11-3-2-4-12(5-11)8-17/h2-5,13-14H,6-7,9H2,1H3,(H,21,22)/t13?,14-/m0/s1
InChIKeyFTNPBZDILYEUKG-KZUDCZAMSA-N
XLogP1.43
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
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
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
CID 168704416
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid (CID 168704579) is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid is CC(=O)SC1CC(=O)N([C@@H](Cc2cccc(C#N)c2)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid?
The InChIKey is FTNPBZDILYEUKG-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10(19)23-13-7-15(20)18(9-13)14(16(21)22)6-11-3-2-4-12(5-11)8-17/h2-5,13-14H,6-7,9H2,1H3,(H,21,22)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid?
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid is sourced from PubChem (CID 168704579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).