3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid

C12H24N2O3 — CID 65493309

IUPAC3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCN)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-3-5-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYOLNDVXMNODWTG-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds9

About 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid

3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid (PubChem CID 65493309) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid
PubChem CID65493309
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCN)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-3-5-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYOLNDVXMNODWTG-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid (CID 65493309) is 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)CCCN)CC(=O)O.
What is the InChIKey of 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is YOLNDVXMNODWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-3-5-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid?
3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).