2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C13H21F3N2O3 — CID 106005369

IUPAC2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCCC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(10(19)20,13(14,15)16)18-11(21)17-8-4-7-9-5-2-3-6-9/h9H,2-8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXJDKOMZRRVACEG-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.66
Rot. Bonds6

About 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106005369) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106005369
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCCC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(10(19)20,13(14,15)16)18-11(21)17-8-4-7-9-5-2-3-6-9/h9H,2-8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXJDKOMZRRVACEG-UHFFFAOYSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 79801914
2-(cyclohexylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792259
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
3-cyclohexylpropylcarbamic acid
CID 54479876
3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265907
2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
CID 115521493
4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114136263
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 106005369) is 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCCCC1CCCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is XJDKOMZRRVACEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(10(19)20,13(14,15)16)18-11(21)17-8-4-7-9-5-2-3-6-9/h9H,2-8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 310.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106005369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).