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

C15H20N2O3 — CID 82688209

IUPAC5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2-9-15(19)20)10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,2,9-10,16H2,1H3,(H,17,18)(H,19,20)/b8-5+
InChIKeyREIXFGWKIYMCNR-VMPITWQZSA-N
MW276.34 g/mol
LogP1.90
Rot. Bonds7

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

5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 82688209) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID82688209
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2-9-15(19)20)10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,2,9-10,16H2,1H3,(H,17,18)(H,19,20)/b8-5+
InChIKeyREIXFGWKIYMCNR-VMPITWQZSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
5-[[2-(4-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82687958
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
N-(4-hydroxy-2-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111447673
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 82688209) is 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is REIXFGWKIYMCNR-VMPITWQZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2-9-15(19)20)10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,2,9-10,16H2,1H3,(H,17,18)(H,19,20)/b8-5+.
What are the key properties of 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82688209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).