3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid

C13H25NO3 — CID 64670532

IUPAC3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid
SMILESCC(CC(=O)NC(C)(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(12(2,3)4)7-10(15)14-13(5,6)8-11(16)17/h9H,7-8H2,1-6H3,(H,14,15)(H,16,17)
InChIKeySJOKPCNLHTYUHA-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid

3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid (PubChem CID 64670532) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid
PubChem CID64670532
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid
SMILESCC(CC(=O)NC(C)(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(12(2,3)4)7-10(15)14-13(5,6)8-11(16)17/h9H,7-8H2,1-6H3,(H,14,15)(H,16,17)
InChIKeySJOKPCNLHTYUHA-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid (CID 64670532) is 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid is CC(CC(=O)NC(C)(C)CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid?
The InChIKey is SJOKPCNLHTYUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(12(2,3)4)7-10(15)14-13(5,6)8-11(16)17/h9H,7-8H2,1-6H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid?
3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,4,4-trimethylpentanoylamino)butanoic acid is sourced from PubChem (CID 64670532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).