2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid

C25H35NO5S — CID 10434446

IUPAC2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)s1
InChIInChI=1S/C25H35NO5S/c1-7-25(8-2,21-12-11-19(32-21)23(30)26-14-22(28)29)17-9-10-18(16(3)13-17)31-15-20(27)24(4,5)6/h9-13,20,27H,7-8,14-15H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyAENPGLHCWDJTQV-UHFFFAOYSA-N
MW461.62 g/mol
LogP4.76
Rot. Bonds10

About 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid

2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid (PubChem CID 10434446) has the molecular formula C25H35NO5S and a molecular weight of 461.62 g/mol. Its IUPAC name is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
PubChem CID10434446
Molecular FormulaC25H35NO5S
Molecular Weight461.62 g/mol
Exact Mass461.22
IUPAC Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)s1
InChIInChI=1S/C25H35NO5S/c1-7-25(8-2,21-12-11-19(32-21)23(30)26-14-22(28)29)17-9-10-18(16(3)13-17)31-15-20(27)24(4,5)6/h9-13,20,27H,7-8,14-15H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyAENPGLHCWDJTQV-UHFFFAOYSA-N
XLogP4.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid (CID 10434446) is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)s1.
What is the InChIKey of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is AENPGLHCWDJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5S/c1-7-25(8-2,21-12-11-19(32-21)23(30)26-14-22(28)29)17-9-10-18(16(3)13-17)31-15-20(27)24(4,5)6/h9-13,20,27H,7-8,14-15H2,1-6H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 461.62 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 10434446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).