(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

C10H17F3N2O4 — CID 107840664

IUPAC(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESO=C(NCCCCC(F)(F)F)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c11-10(12,13)4-1-2-5-14-9(19)15-6-3-7(16)8(17)18/h7,16H,1-6H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyXVLMFLIPUZGUIQ-ZETCQYMHSA-N
MW286.25 g/mol
LogP0.85
Rot. Bonds8

About (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (PubChem CID 107840664) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
PubChem CID107840664
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESO=C(NCCCCC(F)(F)F)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c11-10(12,13)4-1-2-5-14-9(19)15-6-3-7(16)8(17)18/h7,16H,1-6H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyXVLMFLIPUZGUIQ-ZETCQYMHSA-N
XLogP0.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-4-(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

(2S)-4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105918999
4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105919088
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294947
(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 106431452
2-Hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107832053
(2S)-2-hydroxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107834250
2-Hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107835078
(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107835126
2-Hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107838609
(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107838611
(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (CID 107840664) is (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is O=C(NCCCCC(F)(F)F)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The InChIKey is XVLMFLIPUZGUIQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c11-10(12,13)4-1-2-5-14-9(19)15-6-3-7(16)8(17)18/h7,16H,1-6H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107840664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).