[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C19H20N2O5S — CID 7132297

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-12-4-7-15-5-2-1-3-6-15)13-26-19(23)14-27-17-10-8-16(9-11-17)21(24)25/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22)
InChIKeyXMNISGYBFDQMSX-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.98
Rot. Bonds10

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132297) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132297
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-12-4-7-15-5-2-1-3-6-15)13-26-19(23)14-27-17-10-8-16(9-11-17)21(24)25/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22)
InChIKeyXMNISGYBFDQMSX-UHFFFAOYSA-N
XLogP2.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132297) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is XMNISGYBFDQMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(20-12-4-7-15-5-2-1-3-6-15)13-26-19(23)14-27-17-10-8-16(9-11-17)21(24)25/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).