[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C20H23FN2O5S — CID 8506189

IUPAC[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC[C@@H](CNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C20H23FN2O5S/c1-3-14(15-7-5-4-6-8-15)12-23-19(24)13(2)28-20(25)17-11-16(29(22,26)27)9-10-18(17)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,14-/m0/s1
InChIKeyCQIJPLYMVGLEFC-KBPBESRZSA-N
MW422.48 g/mol
LogP2.33
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8506189) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8506189
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC[C@@H](CNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C20H23FN2O5S/c1-3-14(15-7-5-4-6-8-15)12-23-19(24)13(2)28-20(25)17-11-16(29(22,26)27)9-10-18(17)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,14-/m0/s1
InChIKeyCQIJPLYMVGLEFC-KBPBESRZSA-N
XLogP2.33
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 9487710
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942932
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46625044
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638579
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8506189) is [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is CC[C@@H](CNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is CQIJPLYMVGLEFC-KBPBESRZSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-3-14(15-7-5-4-6-8-15)12-23-19(24)13(2)28-20(25)17-11-16(29(22,26)27)9-10-18(17)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 422.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8506189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).