3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid

C19H20N2O5S2 — CID 11223894

IUPAC3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)on2)s1
InChIInChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)16-10-15(20-26-16)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23)
InChIKeyNTWLTVKQACCDIL-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.77
Rot. Bonds7

About 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11223894) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid
PubChem CID11223894
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)on2)s1
InChIInChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)16-10-15(20-26-16)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23)
InChIKeyNTWLTVKQACCDIL-UHFFFAOYSA-N
XLogP3.77
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
CID 71412738
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid
CID 127029508
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid (CID 11223894) is 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid is Cc1ccc(-c2cc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)on2)s1.
What is the InChIKey of 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is NTWLTVKQACCDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)16-10-15(20-26-16)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23).
What are the key properties of 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11223894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).