3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid

C16H19N3O4 — CID 108817625

IUPAC3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-11(12-3-5-14(23-2)6-4-12)19-10-13(9-17)16(22)18-8-7-15(20)21/h3-6,10-11,19H,7-8H2,1-2H3,(H,18,22)(H,20,21)/b13-10-
InChIKeyNOLCKRFLTCWGCI-RAXLEYEMSA-N
MW317.35 g/mol
LogP1.34
Rot. Bonds8

About 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid (PubChem CID 108817625) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
PubChem CID108817625
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-11(12-3-5-14(23-2)6-4-12)19-10-13(9-17)16(22)18-8-7-15(20)21/h3-6,10-11,19H,7-8H2,1-2H3,(H,18,22)(H,20,21)/b13-10-
InChIKeyNOLCKRFLTCWGCI-RAXLEYEMSA-N
XLogP1.34
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.34
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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Related Compounds

6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
3-[[(Z)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817629
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108817716
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861104
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108825455

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid (CID 108817625) is 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid is COc1ccc(C(C)N/C=C(/C#N)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is NOLCKRFLTCWGCI-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(12-3-5-14(23-2)6-4-12)19-10-13(9-17)16(22)18-8-7-15(20)21/h3-6,10-11,19H,7-8H2,1-2H3,(H,18,22)(H,20,21)/b13-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).