3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid

C11H20N2O3 — CID 64611407

IUPAC3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC1CNC1
InChIInChI=1S/C11H20N2O3/c1-8(2)13(4-3-11(15)16)10(14)5-9-6-12-7-9/h8-9,12H,3-7H2,1-2H3,(H,15,16)
InChIKeyVCMRFVSXOXEURW-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds6

About 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 64611407) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID64611407
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC1CNC1
InChIInChI=1S/C11H20N2O3/c1-8(2)13(4-3-11(15)16)10(14)5-9-6-12-7-9/h8-9,12H,3-7H2,1-2H3,(H,15,16)
InChIKeyVCMRFVSXOXEURW-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 64611407) is 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CC1CNC1.
What is the InChIKey of 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is VCMRFVSXOXEURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(2)13(4-3-11(15)16)10(14)5-9-6-12-7-9/h8-9,12H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azetidin-3-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 64611407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).