4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid

C16H21NO3 — CID 80539131

IUPAC4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCC(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H21NO3/c1-11-4-5-14(13(3)10-11)6-7-15(18)17-9-8-12(2)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyRLAIXLLXTDIZNY-VOTSOKGWSA-N
MW275.35 g/mol
LogP2.54
Rot. Bonds6

About 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid

4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid (PubChem CID 80539131) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
PubChem CID80539131
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCC(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H21NO3/c1-11-4-5-14(13(3)10-11)6-7-15(18)17-9-8-12(2)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyRLAIXLLXTDIZNY-VOTSOKGWSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.54
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

(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
CID 60703386
(E)-3-(2,4-dimethylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699885
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 103843227
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79253091
N-[2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]-3-hydroxypyridine-2-carboxamide
CID 98497432
(E)-3-(2,4-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668495
(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 87025920

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid (CID 80539131) is 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid is Cc1ccc(/C=C/C(=O)NCCC(C)C(=O)O)c(C)c1.
What is the InChIKey of 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The InChIKey is RLAIXLLXTDIZNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-4-5-14(13(3)10-11)6-7-15(18)17-9-8-12(2)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).