(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

C8H13F3N2O4S — CID 106431452

IUPAC(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESO=C(NCCSC(F)(F)F)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)18-4-3-13-7(17)12-2-1-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17)/t5-/m0/s1
InChIKeyKQEVXNHKFPUDLF-YFKPBYRVSA-N
MW290.26 g/mol
LogP0.37
Rot. Bonds7

About (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (PubChem CID 106431452) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
PubChem CID106431452
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESO=C(NCCSC(F)(F)F)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)18-4-3-13-7(17)12-2-1-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17)/t5-/m0/s1
InChIKeyKQEVXNHKFPUDLF-YFKPBYRVSA-N
XLogP0.37
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (CID 106431452) is (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is O=C(NCCSC(F)(F)F)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is KQEVXNHKFPUDLF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c9-8(10,11)18-4-3-13-7(17)12-2-1-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 290.26 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).