3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid

C13H24N2O3 — CID 65493306

IUPAC3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CC1CNC1)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(2)3-10(5-13(17)18)8-15-12(16)4-11-6-14-7-11/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHMMHYGMBUKTPFT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.85
Rot. Bonds8

About 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid

3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 65493306) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid
PubChem CID65493306
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CC1CNC1)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(2)3-10(5-13(17)18)8-15-12(16)4-11-6-14-7-11/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHMMHYGMBUKTPFT-UHFFFAOYSA-N
XLogP0.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid (CID 65493306) is 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)CC1CNC1)CC(=O)O.
What is the InChIKey of 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is HMMHYGMBUKTPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)3-10(5-13(17)18)8-15-12(16)4-11-6-14-7-11/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid?
3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).