(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid

C13H19NO6S — CID 168666180

IUPAC(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
SMILESCC(=O)SCC1CC(=O)N([C@H](CCCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H19NO6S/c1-8(15)21-7-9-5-11(16)14(6-9)10(13(19)20)3-2-4-12(17)18/h9-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyOXOFCJBTQFFQTO-QVDQXJPCSA-N
MW317.36 g/mol
LogP0.82
Rot. Bonds8

About (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid

(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid (PubChem CID 168666180) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
PubChem CID168666180
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
SMILESCC(=O)SCC1CC(=O)N([C@H](CCCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H19NO6S/c1-8(15)21-7-9-5-11(16)14(6-9)10(13(19)20)3-2-4-12(17)18/h9-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyOXOFCJBTQFFQTO-QVDQXJPCSA-N
XLogP0.82
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.82
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)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
CID 168665984
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665979
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid?
The IUPAC name of (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid (CID 168666180) is (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid.
What is the SMILES notation for (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid?
The canonical SMILES for (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid is CC(=O)SCC1CC(=O)N([C@H](CCCC(=O)O)C(=O)O)C1.
What is the InChIKey of (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid?
The InChIKey is OXOFCJBTQFFQTO-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-8(15)21-7-9-5-11(16)14(6-9)10(13(19)20)3-2-4-12(17)18/h9-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid?
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid has a molecular weight of 317.36 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid is sourced from PubChem (CID 168666180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).