(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C7H11F3N2O4 — CID 107835126

IUPAC(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)3-12-6(16)11-2-1-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16)/t4-/m0/s1
InChIKeyQNMBBMYFJNFLNM-BYPYZUCNSA-N
MW244.17 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 107835126) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID107835126
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)3-12-6(16)11-2-1-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16)/t4-/m0/s1
InChIKeyQNMBBMYFJNFLNM-BYPYZUCNSA-N
XLogP-0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 107835126) is (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is QNMBBMYFJNFLNM-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11F3N2O4/c8-7(9,10)3-12-6(16)11-2-1-4(13)5(14)15/h4,13H,1-3H2,(H,14,15)(H2,11,12,16)/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 244.17 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107835126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).