(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid

C12H19NO4S3 — CID 54394061

IUPAC(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESCSC1(SC)C[C@@H](C(=O)O)N(C(=O)CCSC(C)=O)C1
InChIInChI=1S/C12H19NO4S3/c1-8(14)20-5-4-10(15)13-7-12(18-2,19-3)6-9(13)11(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyVIRMMGXVXMHFJJ-VIFPVBQESA-N
MW337.49 g/mol
LogP1.76
Rot. Bonds6

About (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 54394061) has the molecular formula C12H19NO4S3 and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID54394061
Molecular FormulaC12H19NO4S3
Molecular Weight337.49 g/mol
Exact Mass337.05
IUPAC Name(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESCSC1(SC)C[C@@H](C(=O)O)N(C(=O)CCSC(C)=O)C1
InChIInChI=1S/C12H19NO4S3/c1-8(14)20-5-4-10(15)13-7-12(18-2,19-3)6-9(13)11(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyVIRMMGXVXMHFJJ-VIFPVBQESA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 22817491
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
CID 21149852
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
CID 13388638
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 54469246
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 88746257
(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
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
(2R,4R)-4-amino-1-(2-methoxyacetyl)pyrrolidine-2,4-dicarboxylic acid
CID 11499735

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid (CID 54394061) is (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid is CSC1(SC)C[C@@H](C(=O)O)N(C(=O)CCSC(C)=O)C1.
What is the InChIKey of (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VIRMMGXVXMHFJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4S3/c1-8(14)20-5-4-10(15)13-7-12(18-2,19-3)6-9(13)11(16)17/h9H,4-7H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54394061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).