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

C12H17NO4S — CID 168704554

IUPAC(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](CC2CC2)C(=O)O)C1
InChIInChI=1S/C12H17NO4S/c1-7(14)18-9-5-11(15)13(6-9)10(12(16)17)4-8-2-3-8/h8-10H,2-6H2,1H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyQWWQLORRVPDYFO-AXDSSHIGSA-N
MW271.34 g/mol
LogP1.12
Rot. Bonds5

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

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid (PubChem CID 168704554) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
PubChem CID168704554
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
SMILESCC(=O)SC1CC(=O)N([C@@H](CC2CC2)C(=O)O)C1
InChIInChI=1S/C12H17NO4S/c1-7(14)18-9-5-11(15)13(6-9)10(12(16)17)4-8-2-3-8/h8-10H,2-6H2,1H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyQWWQLORRVPDYFO-AXDSSHIGSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231
(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-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
CID 168704579
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid (CID 168704554) is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid is CC(=O)SC1CC(=O)N([C@@H](CC2CC2)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid?
The InChIKey is QWWQLORRVPDYFO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(14)18-9-5-11(15)13(6-9)10(12(16)17)4-8-2-3-8/h8-10H,2-6H2,1H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid?
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.12, 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-cyclopropylpropanoic acid is sourced from PubChem (CID 168704554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).