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

C24H33NO6S — CID 167035849

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

(2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid (PubChem CID 167035849) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 167035849
• Molecular Formula: C24H33NO6S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.20
• IUPAC Name: (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
• SMILES: COc1cc([C@@H](O)[C@H](Cc2nc([C@H](C)C(=O)O)c(C)s2)OC2CCCC2)cc(OC)c1C
• InChI: InChI=1S/C24H33NO6S/c1-13-18(29-4)10-16(11-19(13)30-5)23(26)20(31-17-8-6-7-9-17)12-21-25-22(15(3)32-21)14(2)24(27)28/h10-11,14,17,20,23,26H,6-9,12H2,1-5H3,(H,27,28)/t14-,20-,23+/m0/s1
• InChIKey: HQKIDPJPUXHFJV-MHALITNNSA-N
• XLogP: 4.57
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?

The IUPAC name of (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid (CID 167035849) is (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid is COc1cc([C@@H](O)[C@H](Cc2nc([C@H](C)C(=O)O)c(C)s2)OC2CCCC2)cc(OC)c1C.

What is the InChIKey of (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?

The InChIKey is HQKIDPJPUXHFJV-MHALITNNSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-13-18(29-4)10-16(11-19(13)30-5)23(26)20(31-17-8-6-7-9-17)12-21-25-22(15(3)32-21)14(2)24(27)28/h10-11,14,17,20,23,26H,6-9,12H2,1-5H3,(H,27,28)/t14-,20-,23+/m0/s1.

What are the key properties of (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid?

(2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 463.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 167035849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).