(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid

C24H26N2O5S2 — CID 70063504

IUPAC(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)(C)SCc3ccccn3)cc2)cc1
InChIInChI=1S/C24H26N2O5S2/c1-17-7-9-19(10-8-17)31-20-11-13-21(14-12-20)33(29,30)26-22(23(27)28)24(2,3)32-16-18-6-4-5-15-25-18/h4-15,22,26H,16H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyHFXYKBVRSXOMMP-QFIPXVFZSA-N
MW486.62 g/mol
LogP4.63
Rot. Bonds10

About (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid

(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid (PubChem CID 70063504) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
PubChem CID70063504
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC Name(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)(C)SCc3ccccn3)cc2)cc1
InChIInChI=1S/C24H26N2O5S2/c1-17-7-9-19(10-8-17)31-20-11-13-21(14-12-20)33(29,30)26-22(23(27)28)24(2,3)32-16-18-6-4-5-15-25-18/h4-15,22,26H,16H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyHFXYKBVRSXOMMP-QFIPXVFZSA-N
XLogP4.63
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid with MolForge

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Related Compounds

(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 15462317
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
CID 57264193
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide
CID 87970654
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 67605192
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
(2S)-3-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)butanoic acid
CID 129133286
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-2-ylsulfanylpentanoic acid
CID 23508234
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55957642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid (CID 70063504) is (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid is Cc1ccc(Oc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)(C)SCc3ccccn3)cc2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is HFXYKBVRSXOMMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-17-7-9-19(10-8-17)31-20-11-13-21(14-12-20)33(29,30)26-22(23(27)28)24(2,3)32-16-18-6-4-5-15-25-18/h4-15,22,26H,16H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid?
(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 486.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 70063504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).