(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid

C17H27N2O6S+ — CID 57105114

IUPAC(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCC2)C[C@H]1C
InChIInChI=1S/C17H26N2O6S/c1-11(10-26-13(3)20)15(21)19(17(23)24)9-14(8-12(19)2)25-16(22)18-6-4-5-7-18/h11-12,14H,4-10H2,1-3H3/p+1/t11?,12-,14+,19-/m1/s1
InChIKeyCVOGKJARADWTGJ-SHQBSKITSA-O
MW387.48 g/mol
LogP2.32
Rot. Bonds4

About (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57105114) has the molecular formula C17H27N2O6S+ and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57105114
Molecular FormulaC17H27N2O6S+
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCC2)C[C@H]1C
InChIInChI=1S/C17H26N2O6S/c1-11(10-26-13(3)20)15(21)19(17(23)24)9-14(8-12(19)2)25-16(22)18-6-4-5-7-18/h11-12,14H,4-10H2,1-3H3/p+1/t11?,12-,14+,19-/m1/s1
InChIKeyCVOGKJARADWTGJ-SHQBSKITSA-O
XLogP2.32
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 57105114) is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCC2)C[C@H]1C.
What is the InChIKey of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is CVOGKJARADWTGJ-SHQBSKITSA-O. The full InChI is InChI=1S/C17H26N2O6S/c1-11(10-26-13(3)20)15(21)19(17(23)24)9-14(8-12(19)2)25-16(22)18-6-4-5-7-18/h11-12,14H,4-10H2,1-3H3/p+1/t11?,12-,14+,19-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57105114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).