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

C27H36N2O5S — CID 67242939

IUPAC2-[(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
SMILESCc1cc(C)c(CC(C)C(NC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)C(=O)O)c(C)c1
InChIInChI=1S/C27H36N2O5S/c1-16-13-17(2)21(18(3)14-16)15-19(4)22(26(31)32)28-23-24(20-11-9-8-10-12-20)35(33,34)29(25(23)30)27(5,6)7/h8-14,19,22,28,33-34H,15H2,1-7H3,(H,31,32)
InChIKeyMWIDDWLOUFIIJD-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.51
Rot. Bonds7

About 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

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 (PubChem CID 67242939) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67242939
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name2-[(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
SMILESCc1cc(C)c(CC(C)C(NC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)C(=O)O)c(C)c1
InChIInChI=1S/C27H36N2O5S/c1-16-13-17(2)21(18(3)14-16)15-19(4)22(26(31)32)28-23-24(20-11-9-8-10-12-20)35(33,34)29(25(23)30)27(5,6)7/h8-14,19,22,28,33-34H,15H2,1-7H3,(H,31,32)
InChIKeyMWIDDWLOUFIIJD-UHFFFAOYSA-N
XLogP5.51
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(CC(C)C(NC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)C(=O)O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is MWIDDWLOUFIIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-16-13-17(2)21(18(3)14-16)15-19(4)22(26(31)32)28-23-24(20-11-9-8-10-12-20)35(33,34)29(25(23)30)27(5,6)7/h8-14,19,22,28,33-34H,15H2,1-7H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 500.66 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67242939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).