[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate

C19H21NO4S2 — CID 11927602

IUPAC[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCCCSc1ccccc1
InChIInChI=1S/C19H21NO4S2/c1-26(23)17-11-6-5-10-16(17)19(22)24-14-18(21)20-12-7-13-25-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21)/t26-/m1/s1
InChIKeyGYEDMXQQYKYFQQ-AREMUKBSSA-N
MW391.51 g/mol
LogP2.88
Rot. Bonds9

About [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927602) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927602
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCCCSc1ccccc1
InChIInChI=1S/C19H21NO4S2/c1-26(23)17-11-6-5-10-16(17)19(22)24-14-18(21)20-12-7-13-25-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21)/t26-/m1/s1
InChIKeyGYEDMXQQYKYFQQ-AREMUKBSSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927593
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
CID 24519998
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11927602) is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)NCCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is GYEDMXQQYKYFQQ-AREMUKBSSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-26(23)17-11-6-5-10-16(17)19(22)24-14-18(21)20-12-7-13-25-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21)/t26-/m1/s1.
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 391.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).