2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid

C13H15F3N2O3 — CID 62671146

IUPAC2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8(11(19)20)6-17-12(21)18-7-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXCACBNOJOJHCDQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid

2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid (PubChem CID 62671146) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
PubChem CID62671146
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8(11(19)20)6-17-12(21)18-7-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXCACBNOJOJHCDQ-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid (CID 62671146) is 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid is CC(CNC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The InChIKey is XCACBNOJOJHCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8(11(19)20)6-17-12(21)18-7-9-3-2-4-10(5-9)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62671146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).