(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid

C16H19NO5S — CID 168666168

IUPAC(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)SCC1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C16H19NO5S/c1-10(18)23-9-12-7-15(20)17(8-12)14(16(21)22)6-11-2-4-13(19)5-3-11/h2-5,12,14,19H,6-9H2,1H3,(H,21,22)/t12?,14-/m0/s1
InChIKeyHAZFZHAJVIHWQR-PYMCNQPYSA-N
MW337.40 g/mol
LogP1.52
Rot. Bonds6

About (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 168666168) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID168666168
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)SCC1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C16H19NO5S/c1-10(18)23-9-12-7-15(20)17(8-12)14(16(21)22)6-11-2-4-13(19)5-3-11/h2-5,12,14,19H,6-9H2,1H3,(H,21,22)/t12?,14-/m0/s1
InChIKeyHAZFZHAJVIHWQR-PYMCNQPYSA-N
XLogP1.52
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
CID 168665984
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 168655640
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid (CID 168666168) is (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)SCC1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is HAZFZHAJVIHWQR-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10(18)23-9-12-7-15(20)17(8-12)14(16(21)22)6-11-2-4-13(19)5-3-11/h2-5,12,14,19H,6-9H2,1H3,(H,21,22)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 168666168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).