(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride

C7H13ClF3N2O3S- — CID 174935060

IUPAC(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride
SMILESCl.N[C@H](CCCS(=O)[O-])C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S.ClH/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15;/h5H,1-4,11H2,(H,12,13)(H,14,15);1H/p-1/t5-;/m1./s1
InChIKeyIVCWOHWXZKZUJT-NUBCRITNSA-M
MW297.71 g/mol
LogP0.07
Rot. Bonds6

About (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride

(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride (PubChem CID 174935060) has the molecular formula C7H13ClF3N2O3S- and a molecular weight of 297.71 g/mol. Its IUPAC name is (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride.

Molecular Properties

Compound Name(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride
PubChem CID174935060
Molecular FormulaC7H13ClF3N2O3S-
Molecular Weight297.71 g/mol
Exact Mass297.03
IUPAC Name(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride
SMILESCl.N[C@H](CCCS(=O)[O-])C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S.ClH/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15;/h5H,1-4,11H2,(H,12,13)(H,14,15);1H/p-1/t5-;/m1./s1
InChIKeyIVCWOHWXZKZUJT-NUBCRITNSA-M
XLogP0.07
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride?
The IUPAC name of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride (CID 174935060) is (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride.
What is the SMILES notation for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride?
The canonical SMILES for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride is Cl.N[C@H](CCCS(=O)[O-])C(=O)NCC(F)(F)F.
What is the InChIKey of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride?
The InChIKey is IVCWOHWXZKZUJT-NUBCRITNSA-M. The full InChI is InChI=1S/C7H13F3N2O3S.ClH/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15;/h5H,1-4,11H2,(H,12,13)(H,14,15);1H/p-1/t5-;/m1./s1.
What are the key properties of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride?
(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride has a molecular weight of 297.71 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinate;hydrochloride is sourced from PubChem (CID 174935060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).