(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid

C13H16N2O4S3 — CID 10269917

IUPAC(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C13H16N2O4S3/c1-7(2)11(12(16)17)15-22(18,19)8-4-5-9-10(6-8)21-13(14-9)20-3/h4-7,11,15H,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQTTRBYGBKDFCNR-LLVKDONJSA-N
MW360.48 g/mol
LogP2.41
Rot. Bonds6

About (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid

(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (PubChem CID 10269917) has the molecular formula C13H16N2O4S3 and a molecular weight of 360.48 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
PubChem CID10269917
Molecular FormulaC13H16N2O4S3
Molecular Weight360.48 g/mol
Exact Mass360.03
IUPAC Name(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C13H16N2O4S3/c1-7(2)11(12(16)17)15-22(18,19)8-4-5-9-10(6-8)21-13(14-9)20-3/h4-7,11,15H,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQTTRBYGBKDFCNR-LLVKDONJSA-N
XLogP2.41
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 10199496
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 122175716
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868796
(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 32554657
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (CID 10269917) is (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is CSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The InChIKey is QTTRBYGBKDFCNR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O4S3/c1-7(2)11(12(16)17)15-22(18,19)8-4-5-9-10(6-8)21-13(14-9)20-3/h4-7,11,15H,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid has a molecular weight of 360.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 10269917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).