(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid

C17H17NO4S2 — CID 45269910

IUPAC(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-15-13(9-11)12-5-3-4-6-14(12)23-15/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyBWJNOHKLFBLHOO-MRXNPFEDSA-N
MW363.46 g/mol
LogP3.44
Rot. Bonds5

About (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid

(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 45269910) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID45269910
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-15-13(9-11)12-5-3-4-6-14(12)23-15/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyBWJNOHKLFBLHOO-MRXNPFEDSA-N
XLogP3.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25119693
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid (CID 45269910) is (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is BWJNOHKLFBLHOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-15-13(9-11)12-5-3-4-6-14(12)23-15/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid?
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 363.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 45269910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).