3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid

C13H25NO3 — CID 119228445

IUPAC3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-10(12(16)17)9-14(5)11(15)7-6-8-13(2,3)4/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyPYSYFXPCBOUHHN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds6

About 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid

3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 119228445) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID119228445
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-10(12(16)17)9-14(5)11(15)7-6-8-13(2,3)4/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyPYSYFXPCBOUHHN-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid (CID 119228445) is 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)CCCC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is PYSYFXPCBOUHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(12(16)17)9-14(5)11(15)7-6-8-13(2,3)4/h10H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119228445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).