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

C22H26N2O6S — CID 11316779

IUPAC(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6S/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyLEDTUYCRIJEUBH-NRFANRHFSA-N
MW446.53 g/mol
LogP3.12
Rot. Bonds11

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

(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (PubChem CID 11316779) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
PubChem CID11316779
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6S/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyLEDTUYCRIJEUBH-NRFANRHFSA-N
XLogP3.12
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.12
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'}

Analyze (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid 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 (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (CID 11316779) is (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is CO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The InChIKey is LEDTUYCRIJEUBH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid has a molecular weight of 446.53 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 11316779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).