3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid

C12H15N3O2 — CID 64588348

IUPAC3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cccc(C#N)n1
InChIInChI=1S/C12H15N3O2/c1-9(2)15(7-6-12(16)17)11-5-3-4-10(8-13)14-11/h3-5,9H,6-7H2,1-2H3,(H,16,17)
InChIKeyOOAYZGJGNZHWAP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.64
Rot. Bonds5

About 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid

3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid (PubChem CID 64588348) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
PubChem CID64588348
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cccc(C#N)n1
InChIInChI=1S/C12H15N3O2/c1-9(2)15(7-6-12(16)17)11-5-3-4-10(8-13)14-11/h3-5,9H,6-7H2,1-2H3,(H,16,17)
InChIKeyOOAYZGJGNZHWAP-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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Related Compounds

3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 54925557
2-[(6-cyano-2-pyridinyl)-methylamino]acetic acid
CID 64587752
3-[(6-cyano-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 113248913
5-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoic acid
CID 82684140
6-[1-hydroxypropan-2-yl(methyl)amino]pyridine-2-carbonitrile
CID 115868730
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
3-[(6-cyanopyrazin-2-yl)-methylamino]propanoic acid
CID 167888305
6-[(1-hydroxy-4-methylpentan-2-yl)-methylamino]pyridine-2-carbonitrile
CID 136532470
3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
CID 81274416
6-[1-cyclopropylethyl(2-methoxyethyl)amino]pyridine-2-carbonitrile
CID 64594719
4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 64589145
4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 113442768

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid (CID 64588348) is 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1cccc(C#N)n1.
What is the InChIKey of 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
The InChIKey is OOAYZGJGNZHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(2)15(7-6-12(16)17)11-5-3-4-10(8-13)14-11/h3-5,9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid?
3-[(6-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-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 64588348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).