3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid

C13H17N3O2 — CID 63883330

IUPAC3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(2)16(6-4-13(17)18)9-11-3-5-15-12(7-11)8-14/h3,5,7,10H,4,6,9H2,1-2H3,(H,17,18)
InChIKeyAUTUFQDXMAWILJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.64
Rot. Bonds6

About 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid

3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 63883330) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID63883330
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(2)16(6-4-13(17)18)9-11-3-5-15-12(7-11)8-14/h3,5,7,10H,4,6,9H2,1-2H3,(H,17,18)
InChIKeyAUTUFQDXMAWILJ-UHFFFAOYSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-cyanoethyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63880764
4-[[2-methylpropyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63885383
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
CID 63883137
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 63880581
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63884796
methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate
CID 63881816
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
4-[[2-[di(propan-2-yl)amino]ethylamino]methyl]pyridine-2-carbonitrile
CID 63889442
4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
CID 64690171

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid (CID 63883330) is 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ccnc(C#N)c1.
What is the InChIKey of 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is AUTUFQDXMAWILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(2)16(6-4-13(17)18)9-11-3-5-15-12(7-11)8-14/h3,5,7,10H,4,6,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 63883330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).