2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid

C14H27NO9S — CID 155896468

IUPAC2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid
SMILESCC(C)(C)N.CC(OC(=O)C(C)OC(=O)C(C)OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H16O9S.C4H11N/c1-5(8(11)12)17-9(13)6(2)18-10(14)7(3)19-20(4,15)16;1-4(2,3)5/h5-7H,1-4H3,(H,11,12);5H2,1-3H3
InChIKeyMRGKKMMWSIFRNM-UHFFFAOYSA-N
MW385.44 g/mol
LogP0.04
Rot. Bonds7

About 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid

2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid (PubChem CID 155896468) has the molecular formula C14H27NO9S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid.

Molecular Properties

Compound Name2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid
PubChem CID155896468
Molecular FormulaC14H27NO9S
Molecular Weight385.44 g/mol
Exact Mass385.14
IUPAC Name2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid
SMILESCC(C)(C)N.CC(OC(=O)C(C)OC(=O)C(C)OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H16O9S.C4H11N/c1-5(8(11)12)17-9(13)6(2)18-10(14)7(3)19-20(4,15)16;1-4(2,3)5/h5-7H,1-4H3,(H,11,12);5H2,1-3H3
InChIKeyMRGKKMMWSIFRNM-UHFFFAOYSA-N
XLogP0.04
TPSA159.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405
methyl 2-methylsulfonyloxypropanoate
CID 11480830
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
potassium;hydride;2-(2-hydroxypropanoyloxy)propanoic acid
CID 173006474
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
2-(2-methoxyethoxy)ethyl 2-methylsulfonyloxypropanoate
CID 57132105
(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 140818524

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid?
The IUPAC name of 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid (CID 155896468) is 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid.
What is the SMILES notation for 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid?
The canonical SMILES for 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid is CC(C)(C)N.CC(OC(=O)C(C)OC(=O)C(C)OS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid?
The InChIKey is MRGKKMMWSIFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O9S.C4H11N/c1-5(8(11)12)17-9(13)6(2)18-10(14)7(3)19-20(4,15)16;1-4(2,3)5/h5-7H,1-4H3,(H,11,12);5H2,1-3H3.
What are the key properties of 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid?
2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid has a molecular weight of 385.44 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-amine;2-[2-(2-methylsulfonyloxypropanoyloxy)propanoyloxy]propanoic acid is sourced from PubChem (CID 155896468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).