6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid

C18H23N3O3 — CID 108835113

IUPAC6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
SMILESN#C/C(=C/NCCCCCC(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23N3O3/c19-13-16(14-20-11-6-2-5-9-17(22)23)18(24)21-12-10-15-7-3-1-4-8-15/h1,3-4,7-8,14,20H,2,5-6,9-12H2,(H,21,24)(H,22,23)/b16-14-
InChIKeyZFUMRCDLPIRXQW-PEZBUJJGSA-N
MW329.40 g/mol
LogP1.99
Rot. Bonds11

About 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid (PubChem CID 108835113) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
PubChem CID108835113
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
SMILESN#C/C(=C/NCCCCCC(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23N3O3/c19-13-16(14-20-11-6-2-5-9-17(22)23)18(24)21-12-10-15-7-3-1-4-8-15/h1,3-4,7-8,14,20H,2,5-6,9-12H2,(H,21,24)(H,22,23)/b16-14-
InChIKeyZFUMRCDLPIRXQW-PEZBUJJGSA-N
XLogP1.99
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.99
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'}

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Related Compounds

3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid (CID 108835113) is 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid is N#C/C(=C/NCCCCCC(=O)O)C(=O)NCCc1ccccc1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid?
The InChIKey is ZFUMRCDLPIRXQW-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-13-16(14-20-11-6-2-5-9-17(22)23)18(24)21-12-10-15-7-3-1-4-8-15/h1,3-4,7-8,14,20H,2,5-6,9-12H2,(H,21,24)(H,22,23)/b16-14-.
What are the key properties of 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid is sourced from PubChem (CID 108835113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).