methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate

C14H21NO4S — CID 87040237

IUPACmethyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(13(16)19-5)15-20(17,18)12-8-6-11(7-9-12)14(2,3)4/h6-10,15H,1-5H3/t10-/m0/s1
InChIKeyYGWQZKQXGRUYFC-JTQLQIEISA-N
MW299.39 g/mol
LogP1.82
Rot. Bonds4

About methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate

methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate (PubChem CID 87040237) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
PubChem CID87040237
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(13(16)19-5)15-20(17,18)12-8-6-11(7-9-12)14(2,3)4/h6-10,15H,1-5H3/t10-/m0/s1
InChIKeyYGWQZKQXGRUYFC-JTQLQIEISA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
4-tert-butyl-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5006401
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
4-tert-butyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 42913111
4-tert-butyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 42999390
(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 8941440

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate (CID 87040237) is methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The InChIKey is YGWQZKQXGRUYFC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(13(16)19-5)15-20(17,18)12-8-6-11(7-9-12)14(2,3)4/h6-10,15H,1-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate has a molecular weight of 299.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 87040237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).