(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid

C23H28N2O6S — CID 11305712

IUPAC(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H28N2O6S/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyXSTKDSRAETWBMG-QFIPXVFZSA-N
MW460.55 g/mol
LogP3.51
Rot. Bonds12

About (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (PubChem CID 11305712) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
PubChem CID11305712
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O
InChIInChI=1S/C23H28N2O6S/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyXSTKDSRAETWBMG-QFIPXVFZSA-N
XLogP3.51
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (CID 11305712) is (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The InChIKey is XSTKDSRAETWBMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid has a molecular weight of 460.55 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 11305712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).