(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

C9H15F3N2O4 — CID 107840665

IUPAC(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESO=C(NCCCCC(F)(F)F)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c10-9(11,12)3-1-2-4-13-8(18)14-5-6(15)7(16)17/h6,15H,1-5H2,(H,16,17)(H2,13,14,18)/t6-/m0/s1
InChIKeyHEZDULBFJSBYSE-LURJTMIESA-N
MW272.22 g/mol
LogP0.46
Rot. Bonds7

About (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (PubChem CID 107840665) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
PubChem CID107840665
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESO=C(NCCCCC(F)(F)F)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c10-9(11,12)3-1-2-4-13-8(18)14-5-6(15)7(16)17/h6,15H,1-5H2,(H,16,17)(H2,13,14,18)/t6-/m0/s1
InChIKeyHEZDULBFJSBYSE-LURJTMIESA-N
XLogP0.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (CID 107840665) is (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is O=C(NCCCCC(F)(F)F)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The InChIKey is HEZDULBFJSBYSE-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N2O4/c10-9(11,12)3-1-2-4-13-8(18)14-5-6(15)7(16)17/h6,15H,1-5H2,(H,16,17)(H2,13,14,18)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107840665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).