(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H25NO3S2 — CID 14036333

IUPAC(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10?,12-,13-/m0/s1
InChIKeyIRKOYULETLWYRG-OLPBLLBXSA-N
MW331.50 g/mol
LogP2.67
Rot. Bonds5

About (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036333) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036333
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC Name(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10?,12-,13-/m0/s1
InChIKeyIRKOYULETLWYRG-OLPBLLBXSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036333) is (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IRKOYULETLWYRG-OLPBLLBXSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10?,12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-cyclohexylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).