3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid

C16H21NO3 — CID 61007765

IUPAC3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C16H21NO3/c1-4-17(10-9-16(19)20)15(18)8-7-14-6-5-12(2)11-13(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)/b8-7+
InChIKeyQISMUOZOIZFMKS-BQYQJAHWSA-N
MW275.35 g/mol
LogP2.64
Rot. Bonds6

About 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid

3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61007765) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61007765
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C16H21NO3/c1-4-17(10-9-16(19)20)15(18)8-7-14-6-5-12(2)11-13(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)/b8-7+
InChIKeyQISMUOZOIZFMKS-BQYQJAHWSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915450
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate
CID 10564331
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61007765) is 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1ccc(C)cc1C.
What is the InChIKey of 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is QISMUOZOIZFMKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-17(10-9-16(19)20)15(18)8-7-14-6-5-12(2)11-13(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)/b8-7+.
What are the key properties of 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).