3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid

C14H26N2O3 — CID 116679069

IUPAC3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid
SMILESCC(C(=O)NC(CC(=O)O)CC(C)(C)C)C1CNC1
InChIInChI=1S/C14H26N2O3/c1-9(10-7-15-8-10)13(19)16-11(5-12(17)18)6-14(2,3)4/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyWNZNSZNYKRXDEJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.24
Rot. Bonds6

About 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid

3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid (PubChem CID 116679069) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid
PubChem CID116679069
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid
SMILESCC(C(=O)NC(CC(=O)O)CC(C)(C)C)C1CNC1
InChIInChI=1S/C14H26N2O3/c1-9(10-7-15-8-10)13(19)16-11(5-12(17)18)6-14(2,3)4/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyWNZNSZNYKRXDEJ-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(azetidin-3-yl)propanoylamino]butanoic acid
CID 116676971
2-[2-(azetidin-3-yl)propanoylamino]propanoic acid
CID 116676916
2-(azetidin-3-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107852972
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
2-[2-(azetidin-3-yl)propanoylamino]-2-cyclopropylacetic acid
CID 116677711
2-(azetidin-3-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 116678630
2-(azetidin-3-yl)-N-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 116678297
2-(azetidin-3-yl)-N-heptan-2-ylpropanamide
CID 116674944
5,5-dimethyl-3-[(5-oxopyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 106192144
2-[2-(azetidin-3-yl)propanoylamino]-3-methylbutanamide
CID 106344911
2-(azetidin-3-yl)-N-(1,1-dimethoxypropan-2-yl)propanamide
CID 116678068
3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid (CID 116679069) is 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid is CC(C(=O)NC(CC(=O)O)CC(C)(C)C)C1CNC1.
What is the InChIKey of 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid?
The InChIKey is WNZNSZNYKRXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-9(10-7-15-8-10)13(19)16-11(5-12(17)18)6-14(2,3)4/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid?
3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.24, 6 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)propanoylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 116679069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).