methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C21H27NO5S2 — CID 102480358

IUPACmethyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO5S2/c1-14(2)20(28(24)17-10-6-15(3)7-11-17)19(21(23)27-5)22-29(25,26)18-12-8-16(4)9-13-18/h6-14,19-20,22H,1-5H3/t19-,20+,28?/m0/s1
InChIKeyULYGPHHROAQZTJ-VWGXNCFZSA-N
MW437.58 g/mol
LogP2.96
Rot. Bonds8

About methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 102480358) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID102480358
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Namemethyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO5S2/c1-14(2)20(28(24)17-10-6-15(3)7-11-17)19(21(23)27-5)22-29(25,26)18-12-8-16(4)9-13-18/h6-14,19-20,22H,1-5H3/t19-,20+,28?/m0/s1
InChIKeyULYGPHHROAQZTJ-VWGXNCFZSA-N
XLogP2.96
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
CID 11797955

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 102480358) is methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(C)C)S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is ULYGPHHROAQZTJ-VWGXNCFZSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-14(2)20(28(24)17-10-6-15(3)7-11-17)19(21(23)27-5)22-29(25,26)18-12-8-16(4)9-13-18/h6-14,19-20,22H,1-5H3/t19-,20+,28?/m0/s1.
What are the key properties of methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 437.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 102480358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).