[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate

C17H18N2O5S — CID 2613575

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H18N2O5S/c1-12(7-8-13-5-3-2-4-6-13)18-15(20)11-24-17(21)14-9-10-16(25-14)19(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyGBPNIEALJBOAJB-GFCCVEGCSA-N
MW362.41 g/mol
LogP2.95
Rot. Bonds8

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2613575) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2613575
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H18N2O5S/c1-12(7-8-13-5-3-2-4-6-13)18-15(20)11-24-17(21)14-9-10-16(25-14)19(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyGBPNIEALJBOAJB-GFCCVEGCSA-N
XLogP2.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate (CID 2613575) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is GBPNIEALJBOAJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(7-8-13-5-3-2-4-6-13)18-15(20)11-24-17(21)14-9-10-16(25-14)19(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).