2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid

C13H14F2N2O3 — CID 82819343

IUPAC2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C13H14F2N2O3/c1-3-6-17(7-10(18)19)13(20)16-12-9(14)5-4-8(2)11(12)15/h3-5H,1,6-7H2,2H3,(H,16,20)(H,18,19)
InChIKeyOPONXEJDERCDGG-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.38
Rot. Bonds5

About 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 82819343) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID82819343
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C13H14F2N2O3/c1-3-6-17(7-10(18)19)13(20)16-12-9(14)5-4-8(2)11(12)15/h3-5H,1,6-7H2,2H3,(H,16,20)(H,18,19)
InChIKeyOPONXEJDERCDGG-UHFFFAOYSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic 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

2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
3-(2,6-difluoro-3-methylanilino)-3-oxopropanoic acid
CID 82820377
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82802624
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79270854
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82819422

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 82819343) is 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1c(F)ccc(C)c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is OPONXEJDERCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-3-6-17(7-10(18)19)13(20)16-12-9(14)5-4-8(2)11(12)15/h3-5H,1,6-7H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 284.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 82819343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).