2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid

C33H41F3N2O3S — CID 69002058

IUPAC2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid
SMILESCCCCCCCCCCCc1csc(-c2ccc(C(CC)N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)n1
InChIInChI=1S/C33H41F3N2O3S/c1-3-5-6-7-8-9-10-11-12-13-28-23-42-30(37-28)26-18-16-25(17-19-26)29(4-2)38(31(39)32(40)41)22-24-14-20-27(21-15-24)33(34,35)36/h14-21,23,29H,3-13,22H2,1-2H3,(H,40,41)
InChIKeyKAQXIZIKIZAJFN-UHFFFAOYSA-N
MW602.76 g/mol
LogP9.47
Rot. Bonds16

About 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid

2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid (PubChem CID 69002058) has the molecular formula C33H41F3N2O3S and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid
PubChem CID69002058
Molecular FormulaC33H41F3N2O3S
Molecular Weight602.76 g/mol
Exact Mass602.28
IUPAC Name2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid
SMILESCCCCCCCCCCCc1csc(-c2ccc(C(CC)N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)n1
InChIInChI=1S/C33H41F3N2O3S/c1-3-5-6-7-8-9-10-11-12-13-28-23-42-30(37-28)26-18-16-25(17-19-26)29(4-2)38(31(39)32(40)41)22-24-14-20-27(21-15-24)33(34,35)36/h14-21,23,29H,3-13,22H2,1-2H3,(H,40,41)
InChIKeyKAQXIZIKIZAJFN-UHFFFAOYSA-N
XLogP9.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid (CID 69002058) is 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid is CCCCCCCCCCCc1csc(-c2ccc(C(CC)N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)n1.
What is the InChIKey of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid?
The InChIKey is KAQXIZIKIZAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N2O3S/c1-3-5-6-7-8-9-10-11-12-13-28-23-42-30(37-28)26-18-16-25(17-19-26)29(4-2)38(31(39)32(40)41)22-24-14-20-27(21-15-24)33(34,35)36/h14-21,23,29H,3-13,22H2,1-2H3,(H,40,41).
What are the key properties of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid?
2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid has a molecular weight of 602.76 g/mol, XLogP of 9.47, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[1-[4-(4-undecyl-1,3-thiazol-2-yl)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 69002058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).