(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid

C15H24NO3S2+ — CID 57068553

IUPAC(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC#CCCCS[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CC(C)S)C1
InChIInChI=1S/C15H23NO3S2/c1-4-5-6-7-21-13-8-11(2)16(10-13,15(18)19)14(17)9-12(3)20/h1,11-13H,5-10H2,2-3H3,(H-,18,19,20)/p+1/t11-,12?,13-,16-/m1/s1
InChIKeyMLXZKLJUOJZICJ-JRIQMUAPSA-O
MW330.50 g/mol
LogP3.02
Rot. Bonds6

About (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57068553) has the molecular formula C15H24NO3S2+ and a molecular weight of 330.50 g/mol. Its IUPAC name is (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57068553
Molecular FormulaC15H24NO3S2+
Molecular Weight330.50 g/mol
Exact Mass330.12
IUPAC Name(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC#CCCCS[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CC(C)S)C1
InChIInChI=1S/C15H23NO3S2/c1-4-5-6-7-21-13-8-11(2)16(10-13,15(18)19)14(17)9-12(3)20/h1,11-13H,5-10H2,2-3H3,(H-,18,19,20)/p+1/t11-,12?,13-,16-/m1/s1
InChIKeyMLXZKLJUOJZICJ-JRIQMUAPSA-O
XLogP3.02
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57019620
(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57123727
(2R)-2-methyl-1-(3-methylsulfanyl-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57153904
(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 57214797
(1S)-1-(3-ethanethioylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57228314
(2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57238251
(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57260060
(2R)-1-[2,3-bis(sulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57272606
(2R)-1-[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57297453
(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 90891318

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57068553) is (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is C#CCCCS[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CC(C)S)C1.
What is the InChIKey of (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MLXZKLJUOJZICJ-JRIQMUAPSA-O. The full InChI is InChI=1S/C15H23NO3S2/c1-4-5-6-7-21-13-8-11(2)16(10-13,15(18)19)14(17)9-12(3)20/h1,11-13H,5-10H2,2-3H3,(H-,18,19,20)/p+1/t11-,12?,13-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 330.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57068553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).