(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C11H18NO5S+ — CID 57023757

IUPAC(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CC(=O)O
InChIInChI=1S/C11H17NO5S/c1-7-3-2-4-12(7,11(16)17)10(15)8(6-18)5-9(13)14/h7-8H,2-6H2,1H3,(H2-,13,14,16,17,18)/p+1/t7-,8?,12?/m1/s1
InChIKeyORJGNFJXWHCSGP-OQNPIJIBSA-O
MW276.33 g/mol
LogP1.21
Rot. Bonds4

About (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57023757) has the molecular formula C11H18NO5S+ and a molecular weight of 276.33 g/mol. Its IUPAC name is (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57023757
Molecular FormulaC11H18NO5S+
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CC(=O)O
InChIInChI=1S/C11H17NO5S/c1-7-3-2-4-12(7,11(16)17)10(15)8(6-18)5-9(13)14/h7-8H,2-6H2,1H3,(H2-,13,14,16,17,18)/p+1/t7-,8?,12?/m1/s1
InChIKeyORJGNFJXWHCSGP-OQNPIJIBSA-O
XLogP1.21
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methyl-1-[(2S)-2-(sulfanylmethyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 22817845
(2R)-1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56986064
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570
3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
CID 57279475
4-[3-(3-Methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649347
4-(2,4-Dioxo-1,3-thiazolidin-3-yl)-2-ethylbutanoic acid
CID 150316398
3-(2,5-Dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
CID 64915476
2,3-Dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
CID 103497918
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 (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57023757) is (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)CC(=O)O.
What is the InChIKey of (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ORJGNFJXWHCSGP-OQNPIJIBSA-O. The full InChI is InChI=1S/C11H17NO5S/c1-7-3-2-4-12(7,11(16)17)10(15)8(6-18)5-9(13)14/h7-8H,2-6H2,1H3,(H2-,13,14,16,17,18)/p+1/t7-,8?,12?/m1/s1.
What are the key properties of (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(carboxymethyl)-3-sulfanylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57023757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).