2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C23H33N3O3S — CID 59983400

IUPAC2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)NC(C)(C)C)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H33N3O3S/c1-7-8-9-14-26-15-18(20(27)25-22(2,3)4)24-19(26)16-10-12-17(13-11-16)30-23(5,6)21(28)29/h10-13,15H,7-9,14H2,1-6H3,(H,25,27)(H,28,29)
InChIKeyXTXIDPPYOPUAOH-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.22
Rot. Bonds9

About 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983400) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983400
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1cc(C(=O)NC(C)(C)C)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H33N3O3S/c1-7-8-9-14-26-15-18(20(27)25-22(2,3)4)24-19(26)16-10-12-17(13-11-16)30-23(5,6)21(28)29/h10-13,15H,7-9,14H2,1-6H3,(H,25,27)(H,28,29)
InChIKeyXTXIDPPYOPUAOH-UHFFFAOYSA-N
XLogP5.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983400) is 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1cc(C(=O)NC(C)(C)C)nc1-c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is XTXIDPPYOPUAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-7-8-9-14-26-15-18(20(27)25-22(2,3)4)24-19(26)16-10-12-17(13-11-16)30-23(5,6)21(28)29/h10-13,15H,7-9,14H2,1-6H3,(H,25,27)(H,28,29).
What are the key properties of 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 431.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(tert-butylcarbamoyl)-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).