6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid

C13H24N2O3 — CID 64611451

IUPAC6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)CC1CNC1)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(3-4-13(17)18)5-6-15-12(16)7-11-8-14-9-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyUJAADGHEWLJDIF-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.99
Rot. Bonds9

About 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid

6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid (PubChem CID 64611451) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid
PubChem CID64611451
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)CC1CNC1)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(3-4-13(17)18)5-6-15-12(16)7-11-8-14-9-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyUJAADGHEWLJDIF-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid (CID 64611451) is 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid is CCC(CCNC(=O)CC1CNC1)CCC(=O)O.
What is the InChIKey of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid?
The InChIKey is UJAADGHEWLJDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-10(3-4-13(17)18)5-6-15-12(16)7-11-8-14-9-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid?
6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid is sourced from PubChem (CID 64611451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).