(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C20H18N2O5S2 — CID 56835063

IUPAC(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIInChI=1S/C20H18N2O5S2/c1-11(2)18(20(23)24)22-29(25,26)13-4-5-14-15-9-12(19-21-7-8-28-19)3-6-16(15)27-17(14)10-13/h3-11,18,22H,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyMUMVNZHARHFSLP-SFHVURJKSA-N
MW430.51 g/mol
LogP4.10
Rot. Bonds6

About (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 56835063) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID56835063
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIInChI=1S/C20H18N2O5S2/c1-11(2)18(20(23)24)22-29(25,26)13-4-5-14-15-9-12(19-21-7-8-28-19)3-6-16(15)27-17(14)10-13/h3-11,18,22H,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyMUMVNZHARHFSLP-SFHVURJKSA-N
XLogP4.10
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57399258
(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57390512
(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
(2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477232
(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477272
(S)-3-methyl-2-(8-(4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)dibenzo[b,d]furan-3-sulfonamido)butanoic acid
CID 59477273
(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477303
(2S)-2-[[8-(5-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477317
(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477319
(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477327
(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477364
(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477366

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 56835063) is (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is MUMVNZHARHFSLP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-11(2)18(20(23)24)22-29(25,26)13-4-5-14-15-9-12(19-21-7-8-28-19)3-6-16(15)27-17(14)10-13/h3-11,18,22H,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 56835063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).