benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate

C20H24INO4S — CID 140990978

IUPACbenzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(I)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24INO4S/c1-2-3-13-27(24,25)22-19(14-16-9-11-18(21)12-10-16)20(23)26-15-17-7-5-4-6-8-17/h4-12,19,22H,2-3,13-15H2,1H3
InChIKeyHELAYVLURDSQOB-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.67
Rot. Bonds10

About benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate

benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate (PubChem CID 140990978) has the molecular formula C20H24INO4S and a molecular weight of 501.39 g/mol. Its IUPAC name is benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
PubChem CID140990978
Molecular FormulaC20H24INO4S
Molecular Weight501.39 g/mol
Exact Mass501.05
IUPAC Namebenzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(I)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24INO4S/c1-2-3-13-27(24,25)22-19(14-16-9-11-18(21)12-10-16)20(23)26-15-17-7-5-4-6-8-17/h4-12,19,22H,2-3,13-15H2,1H3
InChIKeyHELAYVLURDSQOB-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
CID 175024920
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
CID 70075548
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate?
The IUPAC name of benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate (CID 140990978) is benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate.
What is the SMILES notation for benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate?
The canonical SMILES for benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate is CCCCS(=O)(=O)NC(Cc1ccc(I)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate?
The InChIKey is HELAYVLURDSQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO4S/c1-2-3-13-27(24,25)22-19(14-16-9-11-18(21)12-10-16)20(23)26-15-17-7-5-4-6-8-17/h4-12,19,22H,2-3,13-15H2,1H3.
What are the key properties of benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate?
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate has a molecular weight of 501.39 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 140990978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).