(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid

C21H23N3O5S2 — CID 68878895

IUPAC(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCCNC3=O)ccc12)C(=O)O
InChIInChI=1S/C21H23N3O5S2/c1-12(2)19(20(25)26)23-31(28,29)14-5-7-16-15-6-4-13(10-17(15)30-18(16)11-14)24-9-3-8-22-21(24)27/h4-7,10-12,19,23H,3,8-9H2,1-2H3,(H,22,27)(H,25,26)/t19-/m0/s1
InChIKeySWHQXADCPKLTAG-IBGZPJMESA-N
MW461.57 g/mol
LogP3.36
Rot. Bonds6

About (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid (PubChem CID 68878895) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
PubChem CID68878895
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCCNC3=O)ccc12)C(=O)O
InChIInChI=1S/C21H23N3O5S2/c1-12(2)19(20(25)26)23-31(28,29)14-5-7-16-15-6-4-13(10-17(15)30-18(16)11-14)24-9-3-8-22-21(24)27/h4-7,10-12,19,23H,3,8-9H2,1-2H3,(H,22,27)(H,25,26)/t19-/m0/s1
InChIKeySWHQXADCPKLTAG-IBGZPJMESA-N
XLogP3.36
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68939223
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25119693
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
N-hydroxy-3-methyl-2-(6,7,8,9-tetrahydrodibenzothiophen-3-ylsulfonylamino)butanamide
CID 18386316
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid (CID 68878895) is (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCCNC3=O)ccc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The InChIKey is SWHQXADCPKLTAG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-12(2)19(20(25)26)23-31(28,29)14-5-7-16-15-6-4-13(10-17(15)30-18(16)11-14)24-9-3-8-22-21(24)27/h4-7,10-12,19,23H,3,8-9H2,1-2H3,(H,22,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid has a molecular weight of 461.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68878895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).