(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid

C25H35NO6S — CID 170667698

IUPAC(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cc([C@@H](O)C[C@H](Cc2nc([C@@H](C)C(=O)O)c(C)s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C25H35NO6S/c1-14-21(30-4)10-17(11-22(14)31-5)20(27)12-19(32-18-8-6-7-9-18)13-23-26-24(16(3)33-23)15(2)25(28)29/h10-11,15,18-20,27H,6-9,12-13H2,1-5H3,(H,28,29)/t15-,19-,20+/m1/s1
InChIKeyZHURINVWXAJFSA-YSGRDPCXSA-N
MW477.62 g/mol
LogP4.96
Rot. Bonds11

About (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid

(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid (PubChem CID 170667698) has the molecular formula C25H35NO6S and a molecular weight of 477.62 g/mol. Its IUPAC name is (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
PubChem CID170667698
Molecular FormulaC25H35NO6S
Molecular Weight477.62 g/mol
Exact Mass477.22
IUPAC Name(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cc([C@@H](O)C[C@H](Cc2nc([C@@H](C)C(=O)O)c(C)s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C25H35NO6S/c1-14-21(30-4)10-17(11-22(14)31-5)20(27)12-19(32-18-8-6-7-9-18)13-23-26-24(16(3)33-23)15(2)25(28)29/h10-11,15,18-20,27H,6-9,12-13H2,1-5H3,(H,28,29)/t15-,19-,20+/m1/s1
InChIKeyZHURINVWXAJFSA-YSGRDPCXSA-N
XLogP4.96
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic 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 (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid (CID 170667698) is (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid is COc1cc([C@@H](O)C[C@H](Cc2nc([C@@H](C)C(=O)O)c(C)s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ZHURINVWXAJFSA-YSGRDPCXSA-N. The full InChI is InChI=1S/C25H35NO6S/c1-14-21(30-4)10-17(11-22(14)31-5)20(27)12-19(32-18-8-6-7-9-18)13-23-26-24(16(3)33-23)15(2)25(28)29/h10-11,15,18-20,27H,6-9,12-13H2,1-5H3,(H,28,29)/t15-,19-,20+/m1/s1.
What are the key properties of (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?
(2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 477.62 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2R,4S)-2-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)-4-hydroxybutyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 170667698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).