6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid

C19H25N3O3 — CID 108845381

IUPAC6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(CCN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C19H25N3O3/c1-15-6-5-7-16(12-15)9-11-21-14-17(13-20)19(25)22-10-4-2-3-8-18(23)24/h5-7,12,14,21H,2-4,8-11H2,1H3,(H,22,25)(H,23,24)/b17-14-
InChIKeyBKAZLYOMNYKRJU-VKAVYKQESA-N
MW343.43 g/mol
LogP2.30
Rot. Bonds11

About 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845381) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
PubChem CID108845381
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(CCN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C19H25N3O3/c1-15-6-5-7-16(12-15)9-11-21-14-17(13-20)19(25)22-10-4-2-3-8-18(23)24/h5-7,12,14,21H,2-4,8-11H2,1H3,(H,22,25)(H,23,24)/b17-14-
InChIKeyBKAZLYOMNYKRJU-VKAVYKQESA-N
XLogP2.30
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.30
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 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid (CID 108845381) is 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid is Cc1cccc(CCN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is BKAZLYOMNYKRJU-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25N3O3/c1-15-6-5-7-16(12-15)9-11-21-14-17(13-20)19(25)22-10-4-2-3-8-18(23)24/h5-7,12,14,21H,2-4,8-11H2,1H3,(H,22,25)(H,23,24)/b17-14-.
What are the key properties of 6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.30, 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-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).