(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

C8H12F4N2O4 — CID 106294947

IUPAC(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H12F4N2O4/c9-6(10)8(11,12)3-14-7(18)13-2-1-4(15)5(16)17/h4,6,15H,1-3H2,(H,16,17)(H2,13,14,18)/t4-/m0/s1
InChIKeyDQJMVAHXLWJCHO-BYPYZUCNSA-N
MW276.19 g/mol
LogP0.02
Rot. Bonds7

About (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (PubChem CID 106294947) has the molecular formula C8H12F4N2O4 and a molecular weight of 276.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
PubChem CID106294947
Molecular FormulaC8H12F4N2O4
Molecular Weight276.19 g/mol
Exact Mass276.07
IUPAC Name(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H12F4N2O4/c9-6(10)8(11,12)3-14-7(18)13-2-1-4(15)5(16)17/h4,6,15H,1-3H2,(H,16,17)(H2,13,14,18)/t4-/m0/s1
InChIKeyDQJMVAHXLWJCHO-BYPYZUCNSA-N
XLogP0.02
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (CID 106294947) is (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)NCC(F)(F)C(F)F.
What is the InChIKey of (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The InChIKey is DQJMVAHXLWJCHO-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H12F4N2O4/c9-6(10)8(11,12)3-14-7(18)13-2-1-4(15)5(16)17/h4,6,15H,1-3H2,(H,16,17)(H2,13,14,18)/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid has a molecular weight of 276.19 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106294947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).