ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

C19H20INO5S — CID 135058051

IUPACethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](I)C(=O)c1ccccc1
InChIInChI=1S/C19H20INO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyYPMDNMVXWYIASU-SJORKVTESA-N
MW501.34 g/mol
LogP2.89
Rot. Bonds8

About ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 135058051) has the molecular formula C19H20INO5S and a molecular weight of 501.34 g/mol. Its IUPAC name is ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
PubChem CID135058051
Molecular FormulaC19H20INO5S
Molecular Weight501.34 g/mol
Exact Mass501.01
IUPAC Nameethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](I)C(=O)c1ccccc1
InChIInChI=1S/C19H20INO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyYPMDNMVXWYIASU-SJORKVTESA-N
XLogP2.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (CID 135058051) is ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](I)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is YPMDNMVXWYIASU-SJORKVTESA-N. The full InChI is InChI=1S/C19H20INO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 501.34 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 135058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).