methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C19H22ClNO4S — CID 134919067

IUPACmethyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1c(C)cccc1C
InChIInChI=1S/C19H22ClNO4S/c1-12-8-10-15(11-9-12)26(23,24)21-18(19(22)25-4)17(20)16-13(2)6-5-7-14(16)3/h5-11,17-18,21H,1-4H3/t17-,18-/m1/s1
InChIKeyZRRRVPMMAWIYEQ-QZTJIDSGSA-N
MW395.91 g/mol
LogP3.41
Rot. Bonds6

About methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 134919067) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID134919067
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Namemethyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1c(C)cccc1C
InChIInChI=1S/C19H22ClNO4S/c1-12-8-10-15(11-9-12)26(23,24)21-18(19(22)25-4)17(20)16-13(2)6-5-7-14(16)3/h5-11,17-18,21H,1-4H3/t17-,18-/m1/s1
InChIKeyZRRRVPMMAWIYEQ-QZTJIDSGSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
2-(4-Chloro-benzenesulfonylamino)-3-Phenyl-propionic acid methyl ester
CID 3330873
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668
Tosyl-L-Phenylalanine Chloromethyl Ketone
CID 23616842
methyl (2R)-2-(benzenesulfonamido)-3-phenylpropanoate
CID 53645680

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 134919067) is methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1c(C)cccc1C.
What is the InChIKey of methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is ZRRRVPMMAWIYEQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-12-8-10-15(11-9-12)26(23,24)21-18(19(22)25-4)17(20)16-13(2)6-5-7-14(16)3/h5-11,17-18,21H,1-4H3/t17-,18-/m1/s1.
What are the key properties of methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 395.91 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 134919067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).