(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid

C16H23NO7S — CID 89123651

IUPAC(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid
SMILESCCCOC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO7S/c1-3-10-24-14(12-8-6-5-7-9-12)15(18)17-13(11-25(20,21)22)16(19)23-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,17,18)(H,20,21,22)/t13-,14?/m0/s1
InChIKeyYSWDBCDGQFLLCM-LSLKUGRBSA-N
MW373.43 g/mol
LogP1.09
Rot. Bonds10

About (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid

(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid (PubChem CID 89123651) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid
PubChem CID89123651
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid
SMILESCCCOC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H23NO7S/c1-3-10-24-14(12-8-6-5-7-9-12)15(18)17-13(11-25(20,21)22)16(19)23-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,17,18)(H,20,21,22)/t13-,14?/m0/s1
InChIKeyYSWDBCDGQFLLCM-LSLKUGRBSA-N
XLogP1.09
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-phenyl-2-propoxyacetohydrazide
CID 63569629
(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
CID 89123823
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
CID 22894970
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
ethyl 2-[2-(dimethylamino)ethoxy]-2-phenylacetate
CID 171986152
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
CID 131880668
CID 131880668

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid?
The IUPAC name of (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid (CID 89123651) is (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid?
The canonical SMILES for (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid is CCCOC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)OCC)c1ccccc1.
What is the InChIKey of (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid?
The InChIKey is YSWDBCDGQFLLCM-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-3-10-24-14(12-8-6-5-7-9-12)15(18)17-13(11-25(20,21)22)16(19)23-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,17,18)(H,20,21,22)/t13-,14?/m0/s1.
What are the key properties of (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid?
(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid has a molecular weight of 373.43 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 89123651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).