[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate

C22H25NO3S — CID 24519998

IUPAC[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)NCCCSc1ccccc1
InChIInChI=1S/C22H25NO3S/c24-20(23-15-8-16-27-19-11-5-2-6-12-19)17-26-21(25)22(13-7-14-22)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2,(H,23,24)
InChIKeyYAAHSUQWDVGMQF-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.95
Rot. Bonds9

About [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate (PubChem CID 24519998) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
PubChem CID24519998
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)NCCCSc1ccccc1
InChIInChI=1S/C22H25NO3S/c24-20(23-15-8-16-27-19-11-5-2-6-12-19)17-26-21(25)22(13-7-14-22)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2,(H,23,24)
InChIKeyYAAHSUQWDVGMQF-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8807699
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 24519995
1-phenyl-N-(2-phenylsulfanylethyl)cyclopentane-1-carboxamide
CID 39630901
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641781
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588218
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455322
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927602
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455392
[2-oxo-2-(1-phenylethylamino)ethyl] 1-phenylcyclopentane-1-carboxylate
CID 18075665
2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide
CID 166265620
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate (CID 24519998) is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CCC1)NCCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate?
The InChIKey is YAAHSUQWDVGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-20(23-15-8-16-27-19-11-5-2-6-12-19)17-26-21(25)22(13-7-14-22)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate?
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 24519998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).