3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid

C13H14F3NO4 — CID 119177395

IUPAC3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)21-10-4-1-9(2-5-10)3-6-11(18)17-8-7-12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyQKAKXNYHOWJOEU-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.11
Rot. Bonds7

About 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid

3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid (PubChem CID 119177395) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
PubChem CID119177395
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)21-10-4-1-9(2-5-10)3-6-11(18)17-8-7-12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKeyQKAKXNYHOWJOEU-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
5-[[3-[4-(trifluoromethoxy)phenyl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119246153
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119529030
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 162216346
2-methyl-N-[3-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]cyclopropane-1-carboxamide
CID 47043798
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid
CID 167748434
N-(pyrrolidin-2-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 119513413
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid (CID 119177395) is 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid?
The InChIKey is QKAKXNYHOWJOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)21-10-4-1-9(2-5-10)3-6-11(18)17-8-7-12(19)20/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid?
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 119177395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).