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

C18H19N3O5S2 — CID 12052026

IUPAC(2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIInChI=1S/C18H19N3O5S2/c1-10(2)15(18(22)23)21-28(24,25)13-7-5-12(6-8-13)17-19-16(20-26-17)14-9-4-11(3)27-14/h4-10,15,21H,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyQZHAFOIXACHKEM-OAHLLOKOSA-N
MW421.50 g/mol
LogP3.16
Rot. Bonds7

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

(2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid (PubChem CID 12052026) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid
PubChem CID12052026
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name(2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIInChI=1S/C18H19N3O5S2/c1-10(2)15(18(22)23)21-28(24,25)13-7-5-12(6-8-13)17-19-16(20-26-17)14-9-4-11(3)27-14/h4-10,15,21H,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyQZHAFOIXACHKEM-OAHLLOKOSA-N
XLogP3.16
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid (CID 12052026) is (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid is Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1.
What is the InChIKey of (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is QZHAFOIXACHKEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-10(2)15(18(22)23)21-28(24,25)13-7-5-12(6-8-13)17-19-16(20-26-17)14-9-4-11(3)27-14/h4-10,15,21H,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 12052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).