3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid

C14H18F3N3O4 — CID 122017928

IUPAC3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)NC(=O)NCCC(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-13(2,20-12(23)18-6-5-11(21)22)8-24-10-4-3-9(7-19-10)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,21,22)(H2,18,20,23)
InChIKeyYKRQSTMKVQNHIW-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.03
Rot. Bonds7

About 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid

3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid (PubChem CID 122017928) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid
PubChem CID122017928
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)NC(=O)NCCC(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-13(2,20-12(23)18-6-5-11(21)22)8-24-10-4-3-9(7-19-10)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,21,22)(H2,18,20,23)
InChIKeyYKRQSTMKVQNHIW-UHFFFAOYSA-N
XLogP2.03
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122011306
1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea
CID 166233591
4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid
CID 122022871
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
2-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]benzamide
CID 129392878
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
[5-(trifluoromethyl)-2-pyridinyl] 2-hydroxyacetate
CID 86171784

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid (CID 122017928) is 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid is CC(C)(COc1ccc(C(F)(F)F)cn1)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is YKRQSTMKVQNHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,20-12(23)18-6-5-11(21)22)8-24-10-4-3-9(7-19-10)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,21,22)(H2,18,20,23).
What are the key properties of 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid?
3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 349.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122017928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).