3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid

C17H28NO6S+ — CID 57279475

IUPAC3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
SMILESCC(=O)SCC(CC(=O)O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H27NO6S/c1-11-7-6-8-18(11,16(23)24-17(3,4)5)15(22)13(9-14(20)21)10-25-12(2)19/h11,13H,6-10H2,1-5H3/p+1/t11-,13?,18?/m1/s1
InChIKeyFPFHXBKCNZSNTP-YCTMXLSVSA-O
MW374.48 g/mol
LogP2.82
Rot. Bonds5

About 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid

3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid (PubChem CID 57279475) has the molecular formula C17H28NO6S+ and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
PubChem CID57279475
Molecular FormulaC17H28NO6S+
Molecular Weight374.48 g/mol
Exact Mass374.16
IUPAC Name3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
SMILESCC(=O)SCC(CC(=O)O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H27NO6S/c1-11-7-6-8-18(11,16(23)24-17(3,4)5)15(22)13(9-14(20)21)10-25-12(2)19/h11,13H,6-10H2,1-5H3/p+1/t11-,13?,18?/m1/s1
InChIKeyFPFHXBKCNZSNTP-YCTMXLSVSA-O
XLogP2.82
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.82
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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Related Compounds

3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
CID 138967394
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57014295
(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57023757
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57169083
4-[3-(3-Methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649347
4-[3-(3-Ethoxy-3-methylbutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649470
3-(2,5-Dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
CID 64915476
2-(1-Butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
CID 105353627
2-(1-Cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
CID 105353941
2-(1-Cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
CID 105353970
2-(2,5-Dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
CID 105353971

Frequently Asked Questions

What is the IUPAC name of 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid (CID 57279475) is 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid is CC(=O)SCC(CC(=O)O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid?
The InChIKey is FPFHXBKCNZSNTP-YCTMXLSVSA-O. The full InChI is InChI=1S/C17H27NO6S/c1-11-7-6-8-18(11,16(23)24-17(3,4)5)15(22)13(9-14(20)21)10-25-12(2)19/h11,13H,6-10H2,1-5H3/p+1/t11-,13?,18?/m1/s1.
What are the key properties of 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid?
3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).