3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid

C16H26N4O3 — CID 108817705

IUPAC3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C16H26N4O3/c1-15(2)7-12(18)8-16(3,4)20(15)10-11(9-17)14(23)19-6-5-13(21)22/h10,12H,5-8,18H2,1-4H3,(H,19,23)(H,21,22)/b11-10-
InChIKeyYLFMEMLBNCYTCS-KHPPLWFESA-N
MW322.41 g/mol
LogP0.97
Rot. Bonds5

About 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid

3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817705) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817705
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C16H26N4O3/c1-15(2)7-12(18)8-16(3,4)20(15)10-11(9-17)14(23)19-6-5-13(21)22/h10,12H,5-8,18H2,1-4H3,(H,19,23)(H,21,22)/b11-10-
InChIKeyYLFMEMLBNCYTCS-KHPPLWFESA-N
XLogP0.97
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817705) is 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid is CC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is YLFMEMLBNCYTCS-KHPPLWFESA-N. The full InChI is InChI=1S/C16H26N4O3/c1-15(2)7-12(18)8-16(3,4)20(15)10-11(9-17)14(23)19-6-5-13(21)22/h10,12H,5-8,18H2,1-4H3,(H,19,23)(H,21,22)/b11-10-.
What are the key properties of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).