4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid

C25H32N2O6S — CID 174377854

IUPAC4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCC(NS(=O)(=O)CC(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-3-7-22(26)19-10-12-21(13-11-19)33-25(30)15-14-23(20-8-5-4-6-9-20)27-34(31,32)17-18(2)16-24(28)29/h4-6,8-13,18,23,26-27H,3,7,14-17H2,1-2H3,(H,28,29)/b26-22+
InChIKeyNSFTVGAHNJYGBY-XTCLZLMSSA-N
MW488.61 g/mol
LogP4.31
Rot. Bonds14

About 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid

4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid (PubChem CID 174377854) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
PubChem CID174377854
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCC(NS(=O)(=O)CC(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-3-7-22(26)19-10-12-21(13-11-19)33-25(30)15-14-23(20-8-5-4-6-9-20)27-34(31,32)17-18(2)16-24(28)29/h4-6,8-13,18,23,26-27H,3,7,14-17H2,1-2H3,(H,28,29)/b26-22+
InChIKeyNSFTVGAHNJYGBY-XTCLZLMSSA-N
XLogP4.31
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid with MolForge

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Related Compounds

(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate
CID 174377371
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methylbutane-1-sulfonamide
CID 111448439
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
phenyl butanoate
CID 20354
2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
CID 174390217
phenyl 3-methylundecanoate
CID 175110466
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
N-[(1R)-3-hydroxy-1-phenylpropyl]ethanesulfonamide
CID 111448440

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid?
The IUPAC name of 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid (CID 174377854) is 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid is [H]/N=C(\CCC)c1ccc(OC(=O)CCC(NS(=O)(=O)CC(C)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid?
The InChIKey is NSFTVGAHNJYGBY-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-3-7-22(26)19-10-12-21(13-11-19)33-25(30)15-14-23(20-8-5-4-6-9-20)27-34(31,32)17-18(2)16-24(28)29/h4-6,8-13,18,23,26-27H,3,7,14-17H2,1-2H3,(H,28,29)/b26-22+.
What are the key properties of 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid?
4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 174377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).