(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid

C14H17NO3 — CID 109374939

IUPAC(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)C(C)C)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(2)14(18)15-12-6-4-11(10(3)8-12)5-7-13(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyUDJDREIMNGFGAJ-FNORWQNLSA-N
MW247.29 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 109374939) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID109374939
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)C(C)C)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(2)14(18)15-12-6-4-11(10(3)8-12)5-7-13(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyUDJDREIMNGFGAJ-FNORWQNLSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.69
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-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907956
2-methyl-4-(2-methylpropanoylamino)benzoate
CID 22303277

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid (CID 109374939) is (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid is Cc1cc(NC(=O)C(C)C)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is UDJDREIMNGFGAJ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)14(18)15-12-6-4-11(10(3)8-12)5-7-13(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)/b7-5+.
What are the key properties of (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109374939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).