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

C17H23NO3 — CID 82845058

IUPAC5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCCc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-3-14-7-9-15(10-8-14)11-12-16(19)18-13(2)5-4-6-17(20)21/h7-13H,3-6H2,1-2H3,(H,18,19)(H,20,21)/b12-11+
InChIKeyULECOXLBYHXXBF-VAWYXSNFSA-N
MW289.38 g/mol
LogP3.02
Rot. Bonds8

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

5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 82845058) 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]hexanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID82845058
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCCc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-3-14-7-9-15(10-8-14)11-12-16(19)18-13(2)5-4-6-17(20)21/h7-13H,3-6H2,1-2H3,(H,18,19)(H,20,21)/b12-11+
InChIKeyULECOXLBYHXXBF-VAWYXSNFSA-N
XLogP3.02
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 ≤ 53.02
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-propan-2-ylprop-2-enamide
CID 76873451
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(E)-3-(4-acetamidophenyl)-N-heptan-2-ylprop-2-enamide
CID 46571095

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid (CID 82845058) is 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid is CCc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1.
What is the InChIKey of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is ULECOXLBYHXXBF-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-14-7-9-15(10-8-14)11-12-16(19)18-13(2)5-4-6-17(20)21/h7-13H,3-6H2,1-2H3,(H,18,19)(H,20,21)/b12-11+.
What are the key properties of 5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid?
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.02, 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]hexanoic acid is sourced from PubChem (CID 82845058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).