[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate

C21H25N3O6S — CID 55937101

IUPAC[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(24-20(26)17-6-4-3-5-7-17)21(27)30-15(2)19(25)23-13-12-16-8-10-18(11-9-16)31(22,28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,28,29)/t14-,15?/m0/s1
InChIKeyLITCZVZVABVDPV-MLCCFXAWSA-N
MW447.51 g/mol
LogP0.74
Rot. Bonds9

About [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate (PubChem CID 55937101) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
PubChem CID55937101
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(24-20(26)17-6-4-3-5-7-17)21(27)30-15(2)19(25)23-13-12-16-8-10-18(11-9-16)31(22,28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,28,29)/t14-,15?/m0/s1
InChIKeyLITCZVZVABVDPV-MLCCFXAWSA-N
XLogP0.74
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
4-chloro-N-[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]benzamide
CID 3915071
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 2566678
N-[(2R)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]furan-2-carboxamide
CID 2468415
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55568329
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
4-propan-2-yloxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4794711
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
3-(2-methylpropanoylamino)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1308646

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate?
The IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate (CID 55937101) is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate is CC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate?
The InChIKey is LITCZVZVABVDPV-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(24-20(26)17-6-4-3-5-7-17)21(27)30-15(2)19(25)23-13-12-16-8-10-18(11-9-16)31(22,28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,28,29)/t14-,15?/m0/s1.
What are the key properties of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate?
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate has a molecular weight of 447.51 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 55937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).