(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid

C10H10FNO2 — CID 104830857

IUPAC(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C(/N)C(=O)O)ccc1F
InChIInChI=1S/C10H10FNO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-5H,12H2,1H3,(H,13,14)/b9-5+
InChIKeyCTJGJFVMYOOCFE-WEVVVXLNSA-N
MW195.19 g/mol
LogP1.52
Rot. Bonds2

About (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid

(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid (PubChem CID 104830857) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
PubChem CID104830857
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C(/N)C(=O)O)ccc1F
InChIInChI=1S/C10H10FNO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-5H,12H2,1H3,(H,13,14)/b9-5+
InChIKeyCTJGJFVMYOOCFE-WEVVVXLNSA-N
XLogP1.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.52
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

Phenyldehydroalanine
CID 5702627
(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5706462
(2E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
CID 6249301
2-Acetamido-3-(3,5-difluorophenyl)acrylic acid
CID 2747192
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
p-Fluoro-alpha-acetamidocinnamic Acid
CID 739166
P-Fluoro-A-acetamidocinnamic acid
CID 5399285
Styryldehydroalanine
CID 6443639
Azidocinnamic acid
CID 54410159
N-methyldehydrophenylalanine
CID 66895933
Aethyl-Amidozimmtsaure
CID 69845269
N-methyl-z-dehydrophenylalanine
CID 87195324

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid (CID 104830857) is (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid is Cc1cc(/C=C(/N)C(=O)O)ccc1F.
What is the InChIKey of (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The InChIKey is CTJGJFVMYOOCFE-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-6-4-7(2-3-8(6)11)5-9(12)10(13)14/h2-5H,12H2,1H3,(H,13,14)/b9-5+.
What are the key properties of (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
(E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid has a molecular weight of 195.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 104830857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).