3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid

C12H21F3N2O3 — CID 115521387

IUPAC3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-9(2)17(8-5-10(18)19)11(20)16-7-4-3-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZFYIPOIWPKVRCL-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.61
Rot. Bonds8

About 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid

3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid (PubChem CID 115521387) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid
PubChem CID115521387
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-9(2)17(8-5-10(18)19)11(20)16-7-4-3-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZFYIPOIWPKVRCL-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 68529949
1-[3-[4-(3-Aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid
CID 173494904
1-Methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864512
1-Ethyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864517
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009560
3-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009709
3-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009711
3-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009713
3-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009761
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009762
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 55009898
3-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010095

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid (CID 115521387) is 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid?
The InChIKey is ZFYIPOIWPKVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-9(2)17(8-5-10(18)19)11(20)16-7-4-3-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid?
3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 115521387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).