(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C18H22NO6S+ — CID 57051574

IUPAC(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCOC(=O)CC(SC(=O)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C18H21NO6S/c1-12-7-6-10-19(12,18(23)24)16(21)14(11-15(20)25-2)26-17(22)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/p+1/t12-,14?,19?/m1/s1
InChIKeyFBQLJMOEOWUZRA-RMQJPMRHSA-O
MW380.44 g/mol
LogP2.70
Rot. Bonds5

About (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57051574) has the molecular formula C18H22NO6S+ and a molecular weight of 380.44 g/mol. Its IUPAC name is (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57051574
Molecular FormulaC18H22NO6S+
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCOC(=O)CC(SC(=O)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C18H21NO6S/c1-12-7-6-10-19(12,18(23)24)16(21)14(11-15(20)25-2)26-17(22)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/p+1/t12-,14?,19?/m1/s1
InChIKeyFBQLJMOEOWUZRA-RMQJPMRHSA-O
XLogP2.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.70
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'}

Analyze (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate
CID 10007972
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56983549
(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56617842
(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 91805895
(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57237643
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57042630
(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57223419
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (E)-3-phenylpent-3-enoate
CID 10012736

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57051574) is (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is COC(=O)CC(SC(=O)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FBQLJMOEOWUZRA-RMQJPMRHSA-O. The full InChI is InChI=1S/C18H21NO6S/c1-12-7-6-10-19(12,18(23)24)16(21)14(11-15(20)25-2)26-17(22)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/p+1/t12-,14?,19?/m1/s1.
What are the key properties of (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57051574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).