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

C15H19NO3 — CID 43469403

IUPAC2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-13(15(18)19)16-14(17)8-7-12-6-5-10(2)9-11(12)3/h5-9,13H,4H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyZGLKOPOPFBAGLX-BQYQJAHWSA-N
MW261.32 g/mol
LogP2.30
Rot. Bonds5

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

2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43469403) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43469403
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-13(15(18)19)16-14(17)8-7-12-6-5-10(2)9-11(12)3/h5-9,13H,4H2,1-3H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyZGLKOPOPFBAGLX-BQYQJAHWSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.30
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

2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79253091
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43469403) is 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is ZGLKOPOPFBAGLX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-13(15(18)19)16-14(17)8-7-12-6-5-10(2)9-11(12)3/h5-9,13H,4H2,1-3H3,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43469403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).