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

C9H13NO5S — CID 168704541

IUPAC(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
SMILESCC(=O)SC1CC(=O)N(C[C@H](O)C(=O)O)C1
InChIInChI=1S/C9H13NO5S/c1-5(11)16-6-2-8(13)10(3-6)4-7(12)9(14)15/h6-7,12H,2-4H2,1H3,(H,14,15)/t6?,7-/m0/s1
InChIKeyNXXKMPNKQDWYCP-MLWJPKLSSA-N
MW247.27 g/mol
LogP-0.69
Rot. Bonds4

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

(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid (PubChem CID 168704541) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
PubChem CID168704541
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
SMILESCC(=O)SC1CC(=O)N(C[C@H](O)C(=O)O)C1
InChIInChI=1S/C9H13NO5S/c1-5(11)16-6-2-8(13)10(3-6)4-7(12)9(14)15/h6-7,12H,2-4H2,1H3,(H,14,15)/t6?,7-/m0/s1
InChIKeyNXXKMPNKQDWYCP-MLWJPKLSSA-N
XLogP-0.69
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.69
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

S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707868
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704276
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid (CID 168704541) is (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid is CC(=O)SC1CC(=O)N(C[C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid?
The InChIKey is NXXKMPNKQDWYCP-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-5(11)16-6-2-8(13)10(3-6)4-7(12)9(14)15/h6-7,12H,2-4H2,1H3,(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid?
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid has a molecular weight of 247.27 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 168704541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).