5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C17H23NO3 — CID 82010200

IUPAC5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCCc1ccc(/C=C/C(=O)NCC(C)CCC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-3-14-5-7-15(8-6-14)9-10-16(19)18-12-13(2)4-11-17(20)21/h5-10,13H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-9+
InChIKeyZFBNPDZLXLIAJZ-MDZDMXLPSA-N
MW289.38 g/mol
LogP2.88
Rot. Bonds8

About 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 82010200) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID82010200
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCCc1ccc(/C=C/C(=O)NCC(C)CCC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-3-14-5-7-15(8-6-14)9-10-16(19)18-12-13(2)4-11-17(20)21/h5-10,13H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-9+
InChIKeyZFBNPDZLXLIAJZ-MDZDMXLPSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106166029
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
3-(4-ethylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024262
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39962305
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
N-(4-hydroxy-2-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111447673
(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide
CID 39961809

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 82010200) is 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CCc1ccc(/C=C/C(=O)NCC(C)CCC(=O)O)cc1.
What is the InChIKey of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZFBNPDZLXLIAJZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-14-5-7-15(8-6-14)9-10-16(19)18-12-13(2)4-11-17(20)21/h5-10,13H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,21)/b10-9+.
What are the key properties of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82010200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).