3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

C15H18FNO3 — CID 82326205

IUPAC3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNIADFAMQYKDDGA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.60
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (PubChem CID 82326205) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
PubChem CID82326205
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNIADFAMQYKDDGA-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 126835331
3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122019066
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
(E)-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 52726416
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227
3-[[(2-fluorophenyl)methyl-prop-2-enylcarbamoyl]amino]propanoic acid
CID 122019259
N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 84571244

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (CID 82326205) is 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is CC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The InChIKey is NIADFAMQYKDDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 82326205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).