2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid

C25H32N2O6S — CID 67243199

IUPAC2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C25H32N2O6S/c1-17(24(29)30)18-11-13-20(14-12-18)33-16-8-15-26-21-22(19-9-6-5-7-10-19)34(31,32)27(23(21)28)25(2,3)4/h5-7,9-14,17,26,31-32H,8,15-16H2,1-4H3,(H,29,30)
InChIKeyQBKODDBJOHCSQL-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.91
Rot. Bonds9

About 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid

2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid (PubChem CID 67243199) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid
PubChem CID67243199
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C25H32N2O6S/c1-17(24(29)30)18-11-13-20(14-12-18)33-16-8-15-26-21-22(19-9-6-5-7-10-19)34(31,32)27(23(21)28)25(2,3)4/h5-7,9-14,17,26,31-32H,8,15-16H2,1-4H3,(H,29,30)
InChIKeyQBKODDBJOHCSQL-UHFFFAOYSA-N
XLogP4.91
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid
CID 67243671
methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate
CID 67244156
2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide
CID 11627450
2-tert-butyl-4-(ethylamino)-1,1-dihydroxy-5-phenyl-1,2-thiazol-3-one
CID 173102146
2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
CID 87322056
2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]-3-methyl-4-(2,4,6-trimethylphenyl)butanoic acid
CID 67242939
2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid
CID 67895502
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
CID 67243696
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
CID 140533445
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]acetamide
CID 67243297
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one
CID 68686689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid (CID 67243199) is 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid is CC(C(=O)O)c1ccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1.
What is the InChIKey of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid?
The InChIKey is QBKODDBJOHCSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-17(24(29)30)18-11-13-20(14-12-18)33-16-8-15-26-21-22(19-9-6-5-7-10-19)34(31,32)27(23(21)28)25(2,3)4/h5-7,9-14,17,26,31-32H,8,15-16H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid?
2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 67243199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).