(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C10H15NO4S2 — CID 12889997

IUPAC(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(3-17-7(2)12)9(13)11-5-16-4-8(11)10(14)15/h6,8H,3-5H2,1-2H3,(H,14,15)/t6-,8-/m1/s1
InChIKeyYACVCCXVPMISTO-HTRCEHHLSA-N
MW277.37 g/mol
LogP0.89
Rot. Bonds4

About (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12889997) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12889997
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(3-17-7(2)12)9(13)11-5-16-4-8(11)10(14)15/h6,8H,3-5H2,1-2H3,(H,14,15)/t6-,8-/m1/s1
InChIKeyYACVCCXVPMISTO-HTRCEHHLSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.89
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

(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12813314
3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80542987
(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18397279
N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 88729223
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
CID 20554187
(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
CID 54023653
3-(2-amino-3-carboxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 64895742
(4S)-3-(3-methylbutan-2-yloxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 163529336
3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 13254309
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
CID 88748156

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 12889997) is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YACVCCXVPMISTO-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-6(3-17-7(2)12)9(13)11-5-16-4-8(11)10(14)15/h6,8H,3-5H2,1-2H3,(H,14,15)/t6-,8-/m1/s1.
What are the key properties of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12889997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).