(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

C11H19F3N2O3 — CID 115521453

IUPAC(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-7(2)8(9(17)18)16-10(19)15-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyPQPGJKANOGAEOB-MRVPVSSYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds7

About (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (PubChem CID 115521453) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
PubChem CID115521453
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-7(2)8(9(17)18)16-10(19)15-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyPQPGJKANOGAEOB-MRVPVSSYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic 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

(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (CID 115521453) is (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is CC(C)[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The InChIKey is PQPGJKANOGAEOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-7(2)8(9(17)18)16-10(19)15-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 115521453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).