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

C12H22N2O3 — CID 64611450

IUPAC6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid
SMILESCC(CCNC(=O)CC1CNC1)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2-3-12(16)17)4-5-14-11(15)6-10-7-13-8-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYAENBLRGZGMNHA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.60
Rot. Bonds8

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

6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid (PubChem CID 64611450) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid
PubChem CID64611450
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid
SMILESCC(CCNC(=O)CC1CNC1)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2-3-12(16)17)4-5-14-11(15)6-10-7-13-8-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYAENBLRGZGMNHA-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.60
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-methylhexanoic acid?
The IUPAC name of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid (CID 64611450) is 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid is CC(CCNC(=O)CC1CNC1)CCC(=O)O.
What is the InChIKey of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid?
The InChIKey is YAENBLRGZGMNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2-3-12(16)17)4-5-14-11(15)6-10-7-13-8-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid?
6-[[2-(azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.60, 8 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-methylhexanoic acid is sourced from PubChem (CID 64611450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).