2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid

C11H10F4N2O3 — CID 107642223

IUPAC2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H10F4N2O3/c1-4(10(18)19)3-16-11(20)17-9-7(14)5(12)2-6(13)8(9)15/h2,4H,3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLDAYMHNMQADAES-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid

2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid (PubChem CID 107642223) has the molecular formula C11H10F4N2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid
PubChem CID107642223
Molecular FormulaC11H10F4N2O3
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H10F4N2O3/c1-4(10(18)19)3-16-11(20)17-9-7(14)5(12)2-6(13)8(9)15/h2,4H,3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLDAYMHNMQADAES-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 62813246
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
CID 107642257
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
ethyl 2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]acetate
CID 103601355
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
2-methyl-3-(2,3,5-trifluoroanilino)propanoic acid
CID 62810259
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid (CID 107642223) is 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid is CC(CNC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is LDAYMHNMQADAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O3/c1-4(10(18)19)3-16-11(20)17-9-7(14)5(12)2-6(13)8(9)15/h2,4H,3H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid?
2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 294.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107642223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).