(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid

C24H32N2O5S2 — CID 70293973

IUPAC(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
SMILESCc1ccccc1Sc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(13-12-25-14-16-31-17-15-25)33(29,30)21-10-8-20(9-11-21)32-22-7-5-4-6-19(22)3/h4-11,18,23H,12-17H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyPKKWSYMMADZVQP-HSZRJFAPSA-N
MW492.66 g/mol
LogP3.58
Rot. Bonds10

About (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid

(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid (PubChem CID 70293973) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
PubChem CID70293973
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Name(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
SMILESCc1ccccc1Sc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(13-12-25-14-16-31-17-15-25)33(29,30)21-10-8-20(9-11-21)32-22-7-5-4-6-19(22)3/h4-11,18,23H,12-17H2,1-3H3,(H,27,28)/t23-/m1/s1
InChIKeyPKKWSYMMADZVQP-HSZRJFAPSA-N
XLogP3.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 57235531
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371
2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
CID 18703604
3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
CID 18703621
tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
CID 54351681
N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
CID 18425185
(2S)-2-(2,6-dimethylphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97203147
S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
CID 59983829
4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
CID 87990339

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid (CID 70293973) is (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid is Cc1ccccc1Sc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The InChIKey is PKKWSYMMADZVQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(13-12-25-14-16-31-17-15-25)33(29,30)21-10-8-20(9-11-21)32-22-7-5-4-6-19(22)3/h4-11,18,23H,12-17H2,1-3H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid has a molecular weight of 492.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid is sourced from PubChem (CID 70293973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).