3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid

C23H37NO7S — CID 57064552

IUPAC3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(CN)CS(=O)(=O)O)cc1OC(=O)C(C)(C)CCC
InChIInChI=1S/C23H37NO7S/c1-7-11-22(3,4)20(25)30-18-10-9-16(17(14-24)15-32(27,28)29)13-19(18)31-21(26)23(5,6)12-8-2/h9-10,13,17H,7-8,11-12,14-15,24H2,1-6H3,(H,27,28,29)
InChIKeyTYSQJJGSANWPLJ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.08
Rot. Bonds12

About 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid

3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid (PubChem CID 57064552) has the molecular formula C23H37NO7S and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid
PubChem CID57064552
Molecular FormulaC23H37NO7S
Molecular Weight471.62 g/mol
Exact Mass471.23
IUPAC Name3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(CN)CS(=O)(=O)O)cc1OC(=O)C(C)(C)CCC
InChIInChI=1S/C23H37NO7S/c1-7-11-22(3,4)20(25)30-18-10-9-16(17(14-24)15-32(27,28)29)13-19(18)31-21(26)23(5,6)12-8-2/h9-10,13,17H,7-8,11-12,14-15,24H2,1-6H3,(H,27,28,29)
InChIKeyTYSQJJGSANWPLJ-UHFFFAOYSA-N
XLogP4.08
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid (CID 57064552) is 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid is CCCC(C)(C)C(=O)Oc1ccc(C(CN)CS(=O)(=O)O)cc1OC(=O)C(C)(C)CCC.
What is the InChIKey of 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid?
The InChIKey is TYSQJJGSANWPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO7S/c1-7-11-22(3,4)20(25)30-18-10-9-16(17(14-24)15-32(27,28)29)13-19(18)31-21(26)23(5,6)12-8-2/h9-10,13,17H,7-8,11-12,14-15,24H2,1-6H3,(H,27,28,29).
What are the key properties of 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid?
3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid has a molecular weight of 471.62 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 57064552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).