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

C20H23FN2O5S — CID 9487710

IUPAC[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C20H23FN2O5S/c1-3-7-18(14-8-5-4-6-9-14)23-19(24)13(2)28-20(25)16-12-15(29(22,26)27)10-11-17(16)21/h4-6,8-13,18H,3,7H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,18-/m0/s1
InChIKeyQJAIKMDBDVSBMU-UGSOOPFHSA-N
MW422.48 g/mol
LogP2.68
Rot. Bonds8

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

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 9487710) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID9487710
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C20H23FN2O5S/c1-3-7-18(14-8-5-4-6-9-14)23-19(24)13(2)28-20(25)16-12-15(29(22,26)27)10-11-17(16)21/h4-6,8-13,18H,3,7H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,18-/m0/s1
InChIKeyQJAIKMDBDVSBMU-UGSOOPFHSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8506189
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46625044
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942932
2-bromo-N-(1-phenylbutyl)-5-sulfamoylbenzamide
CID 42940472
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[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
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638579
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55366346
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 1-methylindole-3-carboxylate
CID 8817690
2-(4-methylsulfonylphenoxy)-N-(1-phenylbutyl)propanamide
CID 51184920

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 9487710) is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is CCC[C@H](NC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is QJAIKMDBDVSBMU-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-3-7-18(14-8-5-4-6-9-14)23-19(24)13(2)28-20(25)16-12-15(29(22,26)27)10-11-17(16)21/h4-6,8-13,18H,3,7H2,1-2H3,(H,23,24)(H2,22,26,27)/t13-,18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 422.48 g/mol, XLogP of 2.68, 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-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 9487710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).