2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid

C13H25NO5 — CID 176775355

IUPAC2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid
SMILESCCC(C)(C)C(=O)OCC(O)CNC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO5/c1-6-12(2,3)11(18)19-8-9(15)7-14-13(4,5)10(16)17/h9,14-15H,6-8H2,1-5H3,(H,16,17)
InChIKeyVSDHFUIDRMQVNC-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.78
Rot. Bonds8

About 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid

2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid (PubChem CID 176775355) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid
PubChem CID176775355
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid
SMILESCCC(C)(C)C(=O)OCC(O)CNC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO5/c1-6-12(2,3)11(18)19-8-9(15)7-14-13(4,5)10(16)17/h9,14-15H,6-8H2,1-5H3,(H,16,17)
InChIKeyVSDHFUIDRMQVNC-UHFFFAOYSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid (CID 176775355) is 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid is CCC(C)(C)C(=O)OCC(O)CNC(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid?
The InChIKey is VSDHFUIDRMQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-6-12(2,3)11(18)19-8-9(15)7-14-13(4,5)10(16)17/h9,14-15H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid?
2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid has a molecular weight of 275.34 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 176775355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).