3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid

C13H25NO3 — CID 82324105

IUPAC3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)C(=O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)5-7-14(8-6-13(16)17)12(15)9-11(3)4/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyXHMWOHFNAGNCRP-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds8

About 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid

3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid (PubChem CID 82324105) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid
PubChem CID82324105
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)C(=O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)5-7-14(8-6-13(16)17)12(15)9-11(3)4/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyXHMWOHFNAGNCRP-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid?
The IUPAC name of 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid (CID 82324105) is 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid is CC(C)CCN(CCC(=O)O)C(=O)CC(C)C.
What is the InChIKey of 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid?
The InChIKey is XHMWOHFNAGNCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)5-7-14(8-6-13(16)17)12(15)9-11(3)4/h10-11H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid?
3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid is sourced from PubChem (CID 82324105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).