3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid

C12H13F3N2O3 — CID 64700904

IUPAC3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyADFXJBHWRBSWHN-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.48
Rot. Bonds4

About 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid

3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid (PubChem CID 64700904) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
PubChem CID64700904
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyADFXJBHWRBSWHN-UHFFFAOYSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701609
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81280354
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid (CID 64700904) is 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is ADFXJBHWRBSWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-12(2,5-9(18)19)17-11(20)16-6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid?
3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 64700904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).