3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid

C22H24N2O4S — CID 10927769

IUPAC3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid
SMILESCN(CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)O
InChIInChI=1S/C22H24N2O4S/c1-24(14-11-21(25)26)13-2-15-27-18-7-9-20(10-8-18)28-19-5-3-17(4-6-19)22-23-12-16-29-22/h3-10,12,16H,2,11,13-15H2,1H3,(H,25,26)
InChIKeyUPTYGKDLTUSHGJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.78
Rot. Bonds11

About 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid

3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid (PubChem CID 10927769) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid
PubChem CID10927769
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid
SMILESCN(CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)O
InChIInChI=1S/C22H24N2O4S/c1-24(14-11-21(25)26)13-2-15-27-18-7-9-20(10-8-18)28-19-5-3-17(4-6-19)22-23-12-16-29-22/h3-10,12,16H,2,11,13-15H2,1H3,(H,25,26)
InChIKeyUPTYGKDLTUSHGJ-UHFFFAOYSA-N
XLogP4.78
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]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 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid (CID 10927769) is 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid is CN(CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid?
The InChIKey is UPTYGKDLTUSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-24(14-11-21(25)26)13-2-15-27-18-7-9-20(10-8-18)28-19-5-3-17(4-6-19)22-23-12-16-29-22/h3-10,12,16H,2,11,13-15H2,1H3,(H,25,26).
What are the key properties of 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid?
3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenoxy]propyl]amino]propanoic acid is sourced from PubChem (CID 10927769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).