(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C17H28NO5S+ — CID 57161563

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CCC(=O)C(C)C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C17H27NO5S/c1-11(2)15(20)8-7-14(10-24-13(4)19)16(21)18(17(22)23)9-5-6-12(18)3/h11-12,14H,5-10H2,1-4H3/p+1/t12-,14?,18?/m1/s1
InChIKeyMDPYJIKAIQGLSQ-LVIIFESRSA-O
MW358.48 g/mol
LogP3.09
Rot. Bonds7

About (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57161563) has the molecular formula C17H28NO5S+ and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57161563
Molecular FormulaC17H28NO5S+
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CCC(=O)C(C)C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C17H27NO5S/c1-11(2)15(20)8-7-14(10-24-13(4)19)16(21)18(17(22)23)9-5-6-12(18)3/h11-12,14H,5-10H2,1-4H3/p+1/t12-,14?,18?/m1/s1
InChIKeyMDPYJIKAIQGLSQ-LVIIFESRSA-O
XLogP3.09
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57161563) is (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CCC(=O)C(C)C)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MDPYJIKAIQGLSQ-LVIIFESRSA-O. The full InChI is InChI=1S/C17H27NO5S/c1-11(2)15(20)8-7-14(10-24-13(4)19)16(21)18(17(22)23)9-5-6-12(18)3/h11-12,14H,5-10H2,1-4H3/p+1/t12-,14?,18?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57161563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).