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

C18H20ClNO4S — CID 101096395

IUPACmethyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1C
InChIInChI=1S/C18H20ClNO4S/c1-12-8-10-14(11-9-12)25(22,23)20-17(18(21)24-3)16(19)15-7-5-4-6-13(15)2/h4-11,16-17,20H,1-3H3/t16-,17-/m1/s1
InChIKeyFMWALLRYEGSABZ-IAGOWNOFSA-N
MW381.88 g/mol
LogP3.10
Rot. Bonds6

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

methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 101096395) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID101096395
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Namemethyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1C
InChIInChI=1S/C18H20ClNO4S/c1-12-8-10-14(11-9-12)25(22,23)20-17(18(21)24-3)16(19)15-7-5-4-6-13(15)2/h4-11,16-17,20H,1-3H3/t16-,17-/m1/s1
InChIKeyFMWALLRYEGSABZ-IAGOWNOFSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.10
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-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
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
N-Tosyl-D-phenylalanine
CID 686492

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 101096395) is methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1C.
What is the InChIKey of methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is FMWALLRYEGSABZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-12-8-10-14(11-9-12)25(22,23)20-17(18(21)24-3)16(19)15-7-5-4-6-13(15)2/h4-11,16-17,20H,1-3H3/t16-,17-/m1/s1.
What are the key properties of methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 381.88 g/mol, XLogP of 3.10, 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-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 101096395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).