(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

C11H17NO4S2 — CID 12890003

IUPAC(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C11H17NO4S2/c1-7(13)17-5-4-9(14)12-8(10(15)16)6-18-11(12,2)3/h8H,4-6H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyJDWIZPVZEYYNJR-QMMMGPOBSA-N
MW291.39 g/mol
LogP1.42
Rot. Bonds4

About (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12890003) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12890003
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C11H17NO4S2/c1-7(13)17-5-4-9(14)12-8(10(15)16)6-18-11(12,2)3/h8H,4-6H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyJDWIZPVZEYYNJR-QMMMGPOBSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
CID 54394061
(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 11507718
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
CID 21149852
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
CID 161175138
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
2-acetyl-2-methyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
CID 159636557
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 88746257
(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54245865
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758
1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 23313834

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 12890003) is (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCCC(=O)N1[C@H](C(=O)O)CSC1(C)C.
What is the InChIKey of (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JDWIZPVZEYYNJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-7(13)17-5-4-9(14)12-8(10(15)16)6-18-11(12,2)3/h8H,4-6H2,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12890003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).