2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid

C16H18F3NO4 — CID 119203206

IUPAC2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C16H18F3NO4/c1-10(15(22)23)20(12-5-6-12)14(21)9-4-11-2-7-13(8-3-11)24-16(17,18)19/h2-3,7-8,10,12H,4-6,9H2,1H3,(H,22,23)
InChIKeyLZJGVQCLBISFIU-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.98
Rot. Bonds7

About 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid

2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (PubChem CID 119203206) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
PubChem CID119203206
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C16H18F3NO4/c1-10(15(22)23)20(12-5-6-12)14(21)9-4-11-2-7-13(8-3-11)24-16(17,18)19/h2-3,7-8,10,12H,4-6,9H2,1H3,(H,22,23)
InChIKeyLZJGVQCLBISFIU-UHFFFAOYSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]propanoic acid
CID 119202570
2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
CID 122067383
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
2-[cyclopropyl-[5-(4-methylphenyl)pentanoyl]amino]propanoic acid
CID 119202829
N-methyl-N-pyrrolidin-3-yl-3-[4-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119553445
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 78896739
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid
CID 122067423
2-[cyclopropyl(4-methylpentanoyl)amino]propanoic acid
CID 119202197
1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 87006788
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (CID 119203206) is 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is LZJGVQCLBISFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-10(15(22)23)20(12-5-6-12)14(21)9-4-11-2-7-13(8-3-11)24-16(17,18)19/h2-3,7-8,10,12H,4-6,9H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 345.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119203206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).