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

C26H37NO5S — CID 10480076

IUPAC2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NCC(=O)O)s1
InChIInChI=1S/C26H37NO5S/c1-8-26(9-2,21-13-17(4)23(33-21)24(31)27-14-22(29)30)18-10-11-19(16(3)12-18)32-15-20(28)25(5,6)7/h10-13,20,28H,8-9,14-15H2,1-7H3,(H,27,31)(H,29,30)
InChIKeyGGLFVRSGWFBIPQ-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.07
Rot. Bonds10

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

2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid (PubChem CID 10480076) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid
PubChem CID10480076
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NCC(=O)O)s1
InChIInChI=1S/C26H37NO5S/c1-8-26(9-2,21-13-17(4)23(33-21)24(31)27-14-22(29)30)18-10-11-19(16(3)12-18)32-15-20(28)25(5,6)7/h10-13,20,28H,8-9,14-15H2,1-7H3,(H,27,31)(H,29,30)
InChIKeyGGLFVRSGWFBIPQ-UHFFFAOYSA-N
XLogP5.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid (CID 10480076) is 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-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]-3-methylthiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(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]-3-methylthiophene-2-carbonyl]amino]acetic acid?
The InChIKey is GGLFVRSGWFBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-8-26(9-2,21-13-17(4)23(33-21)24(31)27-14-22(29)30)18-10-11-19(16(3)12-18)32-15-20(28)25(5,6)7/h10-13,20,28H,8-9,14-15H2,1-7H3,(H,27,31)(H,29,30).
What are the key properties of 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid?
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetic acid has a molecular weight of 475.65 g/mol, XLogP of 5.07, 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]-3-methylthiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 10480076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).