2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid

C16H19N3O3 — CID 108845013

IUPAC2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(CCN/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-11-3-5-13(6-4-11)7-8-18-10-14(9-17)15(20)19-12(2)16(21)22/h3-6,10,12,18H,7-8H2,1-2H3,(H,19,20)(H,21,22)/b14-10-
InChIKeyVNKWYQBJFKLYKO-UVTDQMKNSA-N
MW301.35 g/mol
LogP1.12
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid (PubChem CID 108845013) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
PubChem CID108845013
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(CCN/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-11-3-5-13(6-4-11)7-8-18-10-14(9-17)15(20)19-12(2)16(21)22/h3-6,10,12,18H,7-8H2,1-2H3,(H,19,20)(H,21,22)/b14-10-
InChIKeyVNKWYQBJFKLYKO-UVTDQMKNSA-N
XLogP1.12
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829807
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820870
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844997
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
CID 108844891
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid (CID 108845013) is 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid is Cc1ccc(CCN/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is VNKWYQBJFKLYKO-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-3-5-13(6-4-11)7-8-18-10-14(9-17)15(20)19-12(2)16(21)22/h3-6,10,12,18H,7-8H2,1-2H3,(H,19,20)(H,21,22)/b14-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.12, 7 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-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108845013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).