[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

C21H28F3N2O6S2+ — CID 25065507

IUPAC[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyINUNXPQAVULNEM-PKLMIRHRSA-O
MW525.59 g/mol
LogP2.99
Rot. Bonds10

About [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 25065507) has the molecular formula C21H28F3N2O6S2+ and a molecular weight of 525.59 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID25065507
Molecular FormulaC21H28F3N2O6S2+
Molecular Weight525.59 g/mol
Exact Mass525.13
IUPAC Name[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyINUNXPQAVULNEM-PKLMIRHRSA-O
XLogP2.99
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (CID 25065507) is [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is C[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(CCc2ccccc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is INUNXPQAVULNEM-PKLMIRHRSA-O. The full InChI is InChI=1S/C19H26N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,9-10,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 525.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25065507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).