(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid

C8H13F3N2O3 — CID 115521291

IUPAC(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(6(14)15)13-7(16)12-4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1
InChIKeyPNKPOJWUMUMWAE-RXMQYKEDSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds5

About (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid

(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid (PubChem CID 115521291) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
PubChem CID115521291
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-5(6(14)15)13-7(16)12-4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1
InChIKeyPNKPOJWUMUMWAE-RXMQYKEDSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
2-[(6,6,6-trifluoro-2-propylhexanoyl)amino]propanoic acid
CID 56985271
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid (CID 115521291) is (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid is C[C@@H](NC(=O)NCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The InChIKey is PNKPOJWUMUMWAE-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(6(14)15)13-7(16)12-4-2-3-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1.
What are the key properties of (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 115521291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).