2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid

C16H24N2O6S — CID 90907605

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid
SMILESCc1nsc(C(CCCCCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N2O6S/c1-10-17-12(25-18-10)16(13(21)22,14(23)24-15(2,3)4)9-7-5-6-8-11(19)20/h5-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQXZBDIHXJSVNTJ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.55
Rot. Bonds9

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid (PubChem CID 90907605) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid
PubChem CID90907605
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid
SMILESCc1nsc(C(CCCCCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N2O6S/c1-10-17-12(25-18-10)16(13(21)22,14(23)24-15(2,3)4)9-7-5-6-8-11(19)20/h5-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQXZBDIHXJSVNTJ-UHFFFAOYSA-N
XLogP2.55
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-methyl-1,2,4-thiadiazole;1-O,1-O-ditert-butyl 6-O-ethyl hexane-1,1,6-tricarboxylate;1-O,1-O-ditert-butyl 6-O-ethyl 1-(3-methyl-1,2,4-thiadiazol-5-yl)hexane-1,1,6-tricarboxylate
CID 161472156
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
2-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 21327015
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2,2-bis(tert-butylperoxy)nonanedioic acid
CID 19003866
2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
CID 87661396
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
CID 116662600
14-hydroxy-14-methylpentadecanoic acid
CID 548142
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid (CID 90907605) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid is Cc1nsc(C(CCCCCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid?
The InChIKey is QXZBDIHXJSVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-10-17-12(25-18-10)16(13(21)22,14(23)24-15(2,3)4)9-7-5-6-8-11(19)20/h5-9H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid has a molecular weight of 372.44 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid is sourced from PubChem (CID 90907605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).