3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid

C12H15N3O2 — CID 54925557

IUPAC3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ccc(C#N)cn1
InChIInChI=1S/C12H15N3O2/c1-9(2)15(6-5-12(16)17)11-4-3-10(7-13)8-14-11/h3-4,8-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyXRJUNFITHMHQFY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.64
Rot. Bonds5

About 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid

3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid (PubChem CID 54925557) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
PubChem CID54925557
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ccc(C#N)cn1
InChIInChI=1S/C12H15N3O2/c1-9(2)15(6-5-12(16)17)11-4-3-10(7-13)8-14-11/h3-4,8-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyXRJUNFITHMHQFY-UHFFFAOYSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid (CID 54925557) is 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1ccc(C#N)cn1.
What is the InChIKey of 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XRJUNFITHMHQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(2)15(6-5-12(16)17)11-4-3-10(7-13)8-14-11/h3-4,8-9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54925557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).