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

C27H39NO5S — CID 10097072

IUPACmethyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NCC(=O)OC)s1
InChIInChI=1S/C27H39NO5S/c1-9-27(10-2,22-14-18(4)24(34-22)25(31)28-15-23(30)32-8)19-11-12-20(17(3)13-19)33-16-21(29)26(5,6)7/h11-14,21,29H,9-10,15-16H2,1-8H3,(H,28,31)
InChIKeyAQJAFQIVURCOSF-UHFFFAOYSA-N
MW489.68 g/mol
LogP5.16
Rot. Bonds10

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

methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate (PubChem CID 10097072) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
PubChem CID10097072
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Namemethyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NCC(=O)OC)s1
InChIInChI=1S/C27H39NO5S/c1-9-27(10-2,22-14-18(4)24(34-22)25(31)28-15-23(30)32-8)19-11-12-20(17(3)13-19)33-16-21(29)26(5,6)7/h11-14,21,29H,9-10,15-16H2,1-8H3,(H,28,31)
InChIKeyAQJAFQIVURCOSF-UHFFFAOYSA-N
XLogP5.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate 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 methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate (CID 10097072) is methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NCC(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
The InChIKey is AQJAFQIVURCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-9-27(10-2,22-14-18(4)24(34-22)25(31)28-15-23(30)32-8)19-11-12-20(17(3)13-19)33-16-21(29)26(5,6)7/h11-14,21,29H,9-10,15-16H2,1-8H3,(H,28,31).
What are the key properties of methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate?
methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate has a molecular weight of 489.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 10097072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).