[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

C20H20N2O4S — CID 9358085

IUPAC[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-13(14-8-4-3-5-9-14)26-17(23)15-10-6-7-11-16(15)27-12-20(2)18(24)21-19(25)22-20/h3-11,13H,12H2,1-2H3,(H2,21,22,24,25)/t13-,20-/m0/s1
InChIKeyGCWPOEUGCOEPNT-RBZFPXEDSA-N
MW384.46 g/mol
LogP3.29
Rot. Bonds6

About [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (PubChem CID 9358085) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
PubChem CID9358085
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-13(14-8-4-3-5-9-14)26-17(23)15-10-6-7-11-16(15)27-12-20(2)18(24)21-19(25)22-20/h3-11,13H,12H2,1-2H3,(H2,21,22,24,25)/t13-,20-/m0/s1
InChIKeyGCWPOEUGCOEPNT-RBZFPXEDSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
CID 8506602
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
CID 35966276
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
CID 42912854
2-(3-bromophenoxy)ethyl 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
CID 4786068
N-methyl-2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 25483472
N-(4-butylphenyl)-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
CID 42883894
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzamide
CID 9490441
N-[4-methoxy-3-(4-methoxyphenyl)phenyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
CID 42920164
1-phenylethyl benzoate
CID 174857426
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (CID 9358085) is [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is C[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The InChIKey is GCWPOEUGCOEPNT-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13(14-8-4-3-5-9-14)26-17(23)15-10-6-7-11-16(15)27-12-20(2)18(24)21-19(25)22-20/h3-11,13H,12H2,1-2H3,(H2,21,22,24,25)/t13-,20-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 9358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).