(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C11H17NO3S3 — CID 57273983

IUPAC(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCSSC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3S3/c1-3-4-17-18-5-8(2)10(13)12-7-16-6-9(12)11(14)15/h3,8-9H,1,4-7H2,2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyCSMAYMNGSWJOBV-BDAKNGLRSA-N
MW307.46 g/mol
LogP2.18
Rot. Bonds7

About (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57273983) has the molecular formula C11H17NO3S3 and a molecular weight of 307.46 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID57273983
Molecular FormulaC11H17NO3S3
Molecular Weight307.46 g/mol
Exact Mass307.04
IUPAC Name(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCSSC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3S3/c1-3-4-17-18-5-8(2)10(13)12-7-16-6-9(12)11(14)15/h3,8-9H,1,4-7H2,2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyCSMAYMNGSWJOBV-BDAKNGLRSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 57273983) is (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is C=CCSSC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CSMAYMNGSWJOBV-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17NO3S3/c1-3-4-17-18-5-8(2)10(13)12-7-16-6-9(12)11(14)15/h3,8-9H,1,4-7H2,2H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2-methyl-3-(prop-2-enyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57273983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).