[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate

C21H26F3N3O7S — CID 173145108

IUPAC[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate
SMILESCN(c1cccc(Oc2ccccc2)c1)S(=O)(=O)[N+](C)(C)[C@@H](CN)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H25N3O5S.C2HF3O2/c1-21(28(25,26)22(2,3)16(14-20)13-19(23)24)15-8-7-11-18(12-15)27-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-12,16H,13-14,20H2,1-3H3;(H,6,7)/t16-;/m1./s1
InChIKeyVHZZBAANXYWALI-PKLMIRHRSA-N
MW521.51 g/mol
LogP1.34
Rot. Bonds9

About [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate

[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate (PubChem CID 173145108) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate
PubChem CID173145108
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Name[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate
SMILESCN(c1cccc(Oc2ccccc2)c1)S(=O)(=O)[N+](C)(C)[C@@H](CN)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H25N3O5S.C2HF3O2/c1-21(28(25,26)22(2,3)16(14-20)13-19(23)24)15-8-7-11-18(12-15)27-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-12,16H,13-14,20H2,1-3H3;(H,6,7)/t16-;/m1./s1
InChIKeyVHZZBAANXYWALI-PKLMIRHRSA-N
XLogP1.34
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate (CID 173145108) is [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate is CN(c1cccc(Oc2ccccc2)c1)S(=O)(=O)[N+](C)(C)[C@@H](CN)CC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is VHZZBAANXYWALI-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H25N3O5S.C2HF3O2/c1-21(28(25,26)22(2,3)16(14-20)13-19(23)24)15-8-7-11-18(12-15)27-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-12,16H,13-14,20H2,1-3H3;(H,6,7)/t16-;/m1./s1.
What are the key properties of [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate?
[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 521.51 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 173145108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).