3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid

C15H18N2O6S — CID 4905307

IUPAC3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)O
InChIInChI=1S/C15H18N2O6S/c1-3-9(2)13(15(20)21)16-12(18)8-17-14(19)10-6-4-5-7-11(10)24(17,22)23/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyXLQXCUCXUZXEDA-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.45
Rot. Bonds6

About 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid (PubChem CID 4905307) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
PubChem CID4905307
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)O
InChIInChI=1S/C15H18N2O6S/c1-3-9(2)13(15(20)21)16-12(18)8-17-14(19)10-6-4-5-7-11(10)24(17,22)23/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyXLQXCUCXUZXEDA-UHFFFAOYSA-N
XLogP0.45
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-[1-(oxolan-2-yl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 51079408
methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
CID 16617460
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4635045
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid (CID 4905307) is 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid?
The InChIKey is XLQXCUCXUZXEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-3-9(2)13(15(20)21)16-12(18)8-17-14(19)10-6-4-5-7-11(10)24(17,22)23/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid has a molecular weight of 354.38 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 4905307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).