methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

C17H22N3O4S+ — CID 9233234

IUPACmethyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CCS1
InChIInChI=1S/C17H21N3O4S/c1-17(12-6-4-3-5-7-12)15(22)20(16(23)18-17)11-19-8-9-25-13(10-19)14(21)24-2/h3-7,13H,8-11H2,1-2H3,(H,18,23)/p+1/t13-,17-/m0/s1
InChIKeyAZWSWLXZQIMGOJ-GUYCJALGSA-O
MW364.45 g/mol
LogP-0.42
Rot. Bonds4

About methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233234) has the molecular formula C17H22N3O4S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233234
Molecular FormulaC17H22N3O4S+
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Namemethyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CCS1
InChIInChI=1S/C17H21N3O4S/c1-17(12-6-4-3-5-7-12)15(22)20(16(23)18-17)11-19-8-9-25-13(10-19)14(21)24-2/h3-7,13H,8-11H2,1-2H3,(H,18,23)/p+1/t13-,17-/m0/s1
InChIKeyAZWSWLXZQIMGOJ-GUYCJALGSA-O
XLogP-0.42
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320017
(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 9171566
(5R)-3-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320591
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
methyl (2S)-4-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233252
5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335
N-[(1S)-1-cyclopropylethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 40748494
N-cyclopentyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580741

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233234) is methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@@H]1C[NH+](CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CCS1.
What is the InChIKey of methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is AZWSWLXZQIMGOJ-GUYCJALGSA-O. The full InChI is InChI=1S/C17H21N3O4S/c1-17(12-6-4-3-5-7-12)15(22)20(16(23)18-17)11-19-8-9-25-13(10-19)14(21)24-2/h3-7,13H,8-11H2,1-2H3,(H,18,23)/p+1/t13-,17-/m0/s1.
What are the key properties of methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).