3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid

C13H15F3N2O3 — CID 66477759

IUPAC3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(13(14,15)16)7-10(8)17-12(21)18(2)6-5-11(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDUORPEHUXQSMKQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.95
Rot. Bonds4

About 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid

3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 66477759) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID66477759
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(13(14,15)16)7-10(8)17-12(21)18(2)6-5-11(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDUORPEHUXQSMKQ-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[methyl-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 122073939
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
3-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119280151
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
CID 122011310
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid (CID 66477759) is 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid is Cc1ccc(C(F)(F)F)cc1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is DUORPEHUXQSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-3-4-9(13(14,15)16)7-10(8)17-12(21)18(2)6-5-11(19)20/h3-4,7H,5-6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 66477759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).