2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid

C14H14F3NO3 — CID 122067370

IUPAC2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1cc(F)c(F)cc1F)C1CC1
InChIInChI=1S/C14H14F3NO3/c1-7(14(20)21)18(9-2-3-9)13(19)5-8-4-11(16)12(17)6-10(8)15/h4,6-7,9H,2-3,5H2,1H3,(H,20,21)
InChIKeyDEHWJWGTKCEOTP-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.11
Rot. Bonds5

About 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid

2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid (PubChem CID 122067370) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
PubChem CID122067370
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1cc(F)c(F)cc1F)C1CC1
InChIInChI=1S/C14H14F3NO3/c1-7(14(20)21)18(9-2-3-9)13(19)5-8-4-11(16)12(17)6-10(8)15/h4,6-7,9H,2-3,5H2,1H3,(H,20,21)
InChIKeyDEHWJWGTKCEOTP-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-4-fluorophenylalanine
CID 2733295
N-(2-Phenylacetyl)alanine
CID 564251
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
N-[(4-fluorophenyl)acetyl]glycine
CID 16792226
2-Acetamido-3-(3-fluorophenyl)propanoic acid
CID 321141
(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 698601
1-(2-Phenylacetyl)pyrrolidine-2-carboxylic acid
CID 2831887
3-Methyl-2-(2-phenylacetamido)butanoic acid
CID 3501227
(2S)-3-methyl-2-(2-phenylacetamido)butanoic acid
CID 853958
(2S)-2-acetamido-3-(4-fluorophenyl)propanoic acid
CID 87132
3-Fluorophenylalanyl-alanyl-alanine
CID 5487778
(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]propanoic acid
CID 6480963

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid (CID 122067370) is 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)Cc1cc(F)c(F)cc1F)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The InChIKey is DEHWJWGTKCEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-7(14(20)21)18(9-2-3-9)13(19)5-8-4-11(16)12(17)6-10(8)15/h4,6-7,9H,2-3,5H2,1H3,(H,20,21).
What are the key properties of 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 122067370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).