butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate

C23H28N2O8S — CID 55936776

IUPACbutyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-4-5-14-32-23(28)17-6-8-18(9-7-17)24-21(26)15-33-22(27)16(2)25-34(29,30)20-12-10-19(31-3)11-13-20/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyYPXXCOXTGUSTHG-INIZCTEOSA-N
MW492.55 g/mol
LogP2.50
Rot. Bonds12

About butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate (PubChem CID 55936776) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
PubChem CID55936776
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Namebutyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-4-5-14-32-23(28)17-6-8-18(9-7-17)24-21(26)15-33-22(27)16(2)25-34(29,30)20-12-10-19(31-3)11-13-20/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyYPXXCOXTGUSTHG-INIZCTEOSA-N
XLogP2.50
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
CID 55326461
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate (CID 55936776) is butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate?
The InChIKey is YPXXCOXTGUSTHG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-4-5-14-32-23(28)17-6-8-18(9-7-17)24-21(26)15-33-22(27)16(2)25-34(29,30)20-12-10-19(31-3)11-13-20/h6-13,16,25H,4-5,14-15H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate has a molecular weight of 492.55 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 55936776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).