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

C11H11F3N2O3 — CID 62813246

IUPAC2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H11F3N2O3/c1-5(10(17)18)4-15-11(19)16-8-3-6(12)2-7(13)9(8)14/h2-3,5H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMVDNTSIALZGQJH-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.95
Rot. Bonds4

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

2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid (PubChem CID 62813246) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
PubChem CID62813246
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C11H11F3N2O3/c1-5(10(17)18)4-15-11(19)16-8-3-6(12)2-7(13)9(8)14/h2-3,5H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMVDNTSIALZGQJH-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid (CID 62813246) is 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid is CC(CNC(=O)Nc1cc(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is MVDNTSIALZGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-5(10(17)18)4-15-11(19)16-8-3-6(12)2-7(13)9(8)14/h2-3,5H,4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid?
2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 276.21 g/mol, XLogP of 1.95, 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-trifluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 62813246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).