3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid

C24H32N2O4S — CID 142298887

IUPAC3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid
SMILESCc1c(OCCCN2CCCC2)cccc1-c1cccc(S(=O)NCCC(=O)O)c1C
InChIInChI=1S/C24H32N2O4S/c1-18-20(8-5-10-22(18)30-17-7-16-26-14-3-4-15-26)21-9-6-11-23(19(21)2)31(29)25-13-12-24(27)28/h5-6,8-11,25H,3-4,7,12-17H2,1-2H3,(H,27,28)
InChIKeySYJKFSLOOFRHTO-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.92
Rot. Bonds11

About 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid

3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid (PubChem CID 142298887) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid
PubChem CID142298887
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid
SMILESCc1c(OCCCN2CCCC2)cccc1-c1cccc(S(=O)NCCC(=O)O)c1C
InChIInChI=1S/C24H32N2O4S/c1-18-20(8-5-10-22(18)30-17-7-16-26-14-3-4-15-26)21-9-6-11-23(19(21)2)31(29)25-13-12-24(27)28/h5-6,8-11,25H,3-4,7,12-17H2,1-2H3,(H,27,28)
InChIKeySYJKFSLOOFRHTO-UHFFFAOYSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]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

Related Compounds

3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
CID 134318071
1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 175890294
1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
CID 142298746
1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134282493
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
CID 134282554
(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid
CID 134282371
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid?
The IUPAC name of 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid (CID 142298887) is 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid is Cc1c(OCCCN2CCCC2)cccc1-c1cccc(S(=O)NCCC(=O)O)c1C.
What is the InChIKey of 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid?
The InChIKey is SYJKFSLOOFRHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18-20(8-5-10-22(18)30-17-7-16-26-14-3-4-15-26)21-9-6-11-23(19(21)2)31(29)25-13-12-24(27)28/h5-6,8-11,25H,3-4,7,12-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid?
3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid has a molecular weight of 444.60 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid is sourced from PubChem (CID 142298887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).