(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C19H22N2O4 — CID 801668

IUPAC(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c1-13(19(23)24)25-17-9-7-14(8-10-17)11-15(12-20)18(22)21-16-5-3-2-4-6-16/h7-11,13,16H,2-6H2,1H3,(H,21,22)(H,23,24)/b15-11-/t13-/m0/s1
InChIKeyNDVFHVHQMUZBJG-WZMONFQBSA-N
MW342.40 g/mol
LogP2.89
Rot. Bonds6

About (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 801668) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID801668
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c1-13(19(23)24)25-17-9-7-14(8-10-17)11-15(12-20)18(22)21-16-5-3-2-4-6-16/h7-11,13,16H,2-6H2,1H3,(H,21,22)(H,23,24)/b15-11-/t13-/m0/s1
InChIKeyNDVFHVHQMUZBJG-WZMONFQBSA-N
XLogP2.89
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 95592041
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
CID 7276337
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537646
2-cyano-N-cyclohexyl-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 5138750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 801668) is (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is NDVFHVHQMUZBJG-WZMONFQBSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(19(23)24)25-17-9-7-14(8-10-17)11-15(12-20)18(22)21-16-5-3-2-4-6-16/h7-11,13,16H,2-6H2,1H3,(H,21,22)(H,23,24)/b15-11-/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 801668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).