3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid

C11H15F3N2O4 — CID 120535817

IUPAC3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
SMILESO=C(CC(=O)NC(CC1CC1)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)5-15-8(17)4-9(18)16-7(10(19)20)3-6-1-2-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyFMSXLLONEPSKAK-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.42
Rot. Bonds7

About 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid

3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid (PubChem CID 120535817) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
PubChem CID120535817
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
SMILESO=C(CC(=O)NC(CC1CC1)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)5-15-8(17)4-9(18)16-7(10(19)20)3-6-1-2-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyFMSXLLONEPSKAK-UHFFFAOYSA-N
XLogP0.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
CID 120537909
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid
CID 112734849
3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
CID 91276530
N'-(2,2,2-trifluoroethyl)propanediamide
CID 87594985
(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
CID 97347699
4-[[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79532320
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
3-cyclopropyl-2-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propanoic acid
CID 120535828
3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 174624224
(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid
CID 88895855

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid (CID 120535817) is 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid is O=C(CC(=O)NC(CC1CC1)C(=O)O)NCC(F)(F)F.
What is the InChIKey of 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
The InChIKey is FMSXLLONEPSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)5-15-8(17)4-9(18)16-7(10(19)20)3-6-1-2-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid?
3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 120535817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).