tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

C21H24ClNO5S — CID 135064586

IUPACtert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24ClNO5S/c1-14-10-12-16(13-11-14)29(26,27)23-18(20(25)28-21(2,3)4)17(22)19(24)15-8-6-5-7-9-15/h5-13,17-18,23H,1-4H3/t17-,18+/m1/s1
InChIKeyFPEUPFPLYBNXQB-MSOLQXFVSA-N
MW437.95 g/mol
LogP3.47
Rot. Bonds7

About tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 135064586) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
PubChem CID135064586
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Nametert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24ClNO5S/c1-14-10-12-16(13-11-14)29(26,27)23-18(20(25)28-21(2,3)4)17(22)19(24)15-8-6-5-7-9-15/h5-13,17-18,23H,1-4H3/t17-,18+/m1/s1
InChIKeyFPEUPFPLYBNXQB-MSOLQXFVSA-N
XLogP3.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
Tosyl-L-Phenylalanine Chloromethyl Ketone
CID 23616842
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10883099
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
methyl (2S,3R)-3-chloro-3-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096394
methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096395
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide
CID 134949215
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (CID 135064586) is tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](Cl)C(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is FPEUPFPLYBNXQB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-14-10-12-16(13-11-14)29(26,27)23-18(20(25)28-21(2,3)4)17(22)19(24)15-8-6-5-7-9-15/h5-13,17-18,23H,1-4H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 437.95 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 135064586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).