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

C15H19NO3 — CID 109374945

IUPAC(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-4-10(2)15(19)16-13-7-5-12(11(3)9-13)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b8-6+
InChIKeyVDKRTASXYAEIAQ-SOFGYWHQSA-N
MW261.32 g/mol
LogP3.08
Rot. Bonds5

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

(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 109374945) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
PubChem CID109374945
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-4-10(2)15(19)16-13-7-5-12(11(3)9-13)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b8-6+
InChIKeyVDKRTASXYAEIAQ-SOFGYWHQSA-N
XLogP3.08
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 ≤ 53.08
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-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
(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
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
N-(3,4-dimethylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852690
2-methyl-N-(4-methyl-3-sulfamoylphenyl)butanamide
CID 51331861

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid (CID 109374945) is (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid is CCC(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is VDKRTASXYAEIAQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-10(2)15(19)16-13-7-5-12(11(3)9-13)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)/b8-6+.
What are the key properties of (E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.08, 5 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-methylbutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109374945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).