2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid

C15H17NO4S — CID 60794331

IUPAC2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(=O)N1CCCC1=O
InChIInChI=1S/C15H17NO4S/c17-13-7-4-8-16(13)14(18)10-21-12(15(19)20)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)
InChIKeySYOHEHYPZOPSPJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.56
Rot. Bonds6

About 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid

2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid (PubChem CID 60794331) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid
PubChem CID60794331
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(=O)N1CCCC1=O
InChIInChI=1S/C15H17NO4S/c17-13-7-4-8-16(13)14(18)10-21-12(15(19)20)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)
InChIKeySYOHEHYPZOPSPJ-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 82180569
1-[2-(4-hydroxynaphthalen-1-yl)sulfanylacetyl]pyrrolidin-2-one
CID 115945293
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 135818910
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-[hydroxy-[(2-oxopyrrolidin-1-yl)methyl]phosphoryl]-3-phenylpropanoic acid
CID 2854370
1-(3,3-dideuterio-4-phenylbutanoyl)piperidin-2-one
CID 101320219
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
2-oxo-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 12884396
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid (CID 60794331) is 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCC(=O)N1CCCC1=O.
What is the InChIKey of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid?
The InChIKey is SYOHEHYPZOPSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-13-7-4-8-16(13)14(18)10-21-12(15(19)20)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20).
What are the key properties of 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid?
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid has a molecular weight of 307.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 60794331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).