(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid

C22H26N2O6S2 — CID 68878239

IUPAC(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)OC(=O)N(C)c1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C22H26N2O6S2/c1-12(2)20(21(25)26)23-32(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)24(5)22(27)30-13(3)4/h6-13,20,23H,1-5H3,(H,25,26)/t20-/m0/s1
InChIKeyXUMMDJCPJQQXHL-FQEVSTJZSA-N
MW478.59 g/mol
LogP4.42
Rot. Bonds7

About (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid (PubChem CID 68878239) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
PubChem CID68878239
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)OC(=O)N(C)c1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C22H26N2O6S2/c1-12(2)20(21(25)26)23-32(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)24(5)22(27)30-13(3)4/h6-13,20,23H,1-5H3,(H,25,26)/t20-/m0/s1
InChIKeyXUMMDJCPJQQXHL-FQEVSTJZSA-N
XLogP4.42
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68939223
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25119693
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878895
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid (CID 68878239) is (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid is CC(C)OC(=O)N(C)c1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12.
What is the InChIKey of (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
The InChIKey is XUMMDJCPJQQXHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-12(2)20(21(25)26)23-32(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)24(5)22(27)30-13(3)4/h6-13,20,23H,1-5H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).