[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate

C10H11F3N2O4S — CID 175201724

IUPAC[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESNC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)20(17,18)19-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H2,15,16)/t8-/m0/s1
InChIKeyRNLMLNNEGNPTIM-QMMMGPOBSA-N
MW312.27 g/mol
LogP0.27
Rot. Bonds5

About [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate

[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate (PubChem CID 175201724) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
PubChem CID175201724
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESNC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)20(17,18)19-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H2,15,16)/t8-/m0/s1
InChIKeyRNLMLNNEGNPTIM-QMMMGPOBSA-N
XLogP0.27
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate (CID 175201724) is [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate is NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RNLMLNNEGNPTIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c11-10(12,13)20(17,18)19-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H2,15,16)/t8-/m0/s1.
What are the key properties of [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate?
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 312.27 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175201724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).