(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C12H19NO4S2 — CID 18397282

IUPAC(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-6-19-12(3,4)9(13)11(16)17/h7,9H,5-6H2,1-4H3,(H,16,17)/t7-,9+/m1/s1
InChIKeyKMGHKNBSLPZKEB-APPZFPTMSA-N
MW305.42 g/mol
LogP1.67
Rot. Bonds4

About (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18397282) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID18397282
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-6-19-12(3,4)9(13)11(16)17/h7,9H,5-6H2,1-4H3,(H,16,17)/t7-,9+/m1/s1
InChIKeyKMGHKNBSLPZKEB-APPZFPTMSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 18397282) is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1CSC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KMGHKNBSLPZKEB-APPZFPTMSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-6-19-12(3,4)9(13)11(16)17/h7,9H,5-6H2,1-4H3,(H,16,17)/t7-,9+/m1/s1.
What are the key properties of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 1.67, 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]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18397282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).