2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid

C15H28N2O4 — CID 102658314

IUPAC2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(C)C(CCN)CCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C15H28N2O4/c1-11(2)12(6-7-16)4-5-13(18)17-9-15(3,10-17)21-8-14(19)20/h11-12H,4-10,16H2,1-3H3,(H,19,20)
InChIKeyIYJGZLZMUCJKQD-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.09
Rot. Bonds9

About 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658314) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658314
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(C)C(CCN)CCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C15H28N2O4/c1-11(2)12(6-7-16)4-5-13(18)17-9-15(3,10-17)21-8-14(19)20/h11-12H,4-10,16H2,1-3H3,(H,19,20)
InChIKeyIYJGZLZMUCJKQD-UHFFFAOYSA-N
XLogP1.09
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222
4-(2-aminoethyl)-5-methyl-1-(2,2,6,6-tetramethylmorpholin-4-yl)hexan-1-one
CID 102743737
2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658133
2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657646
2-[1-[3-(tert-butylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658309
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658290
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
2-[1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658238

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658314) is 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC(C)C(CCN)CCC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is IYJGZLZMUCJKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)12(6-7-16)4-5-13(18)17-9-15(3,10-17)21-8-14(19)20/h11-12H,4-10,16H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 300.40 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).