2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid

C13H19N3O3 — CID 108831400

IUPAC2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCC(N/C=C(/C#N)C(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(13(18)19)15-8-10(7-14)12(17)16-11-5-3-2-4-6-11/h8-9,11,15H,2-6H2,1H3,(H,16,17)(H,18,19)/b10-8-
InChIKeyLCLSCKBQGCTHSG-NTMALXAHSA-N
MW265.31 g/mol
LogP0.91
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108831400) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108831400
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCC(N/C=C(/C#N)C(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(13(18)19)15-8-10(7-14)12(17)16-11-5-3-2-4-6-11/h8-9,11,15H,2-6H2,1H3,(H,16,17)(H,18,19)/b10-8-
InChIKeyLCLSCKBQGCTHSG-NTMALXAHSA-N
XLogP0.91
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid with MolForge

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Related Compounds

(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831373
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835446
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-2-cyano-N-cyclododecyl-3-(2-methylpropylamino)prop-2-enamide
CID 108862557
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-3-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462
(Z)-2-cyano-N-cyclododecyl-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108862697
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclohexyl-3-(5-hydroxypentylamino)prop-2-enamide
CID 108831514
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid (CID 108831400) is 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid is CC(N/C=C(/C#N)C(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is LCLSCKBQGCTHSG-NTMALXAHSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(13(18)19)15-8-10(7-14)12(17)16-11-5-3-2-4-6-11/h8-9,11,15H,2-6H2,1H3,(H,16,17)(H,18,19)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108831400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).