2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid

C28H43NO6SSi — CID 169092183

IUPAC2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2nc(CC(=O)O)cs2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C28H43NO6SSi/c1-18-22(32-5)13-19(14-23(18)33-6)27(35-37(7,8)28(2,3)4)24(34-21-11-9-10-12-21)16-25-29-20(17-36-25)15-26(30)31/h13-14,17,21,24,27H,9-12,15-16H2,1-8H3,(H,30,31)/t24-,27+/m0/s1
InChIKeyANOANTNJPMLEIQ-RPLLCQBOSA-N
MW549.81 g/mol
LogP6.73
Rot. Bonds12

About 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 169092183) has the molecular formula C28H43NO6SSi and a molecular weight of 549.81 g/mol. Its IUPAC name is 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID169092183
Molecular FormulaC28H43NO6SSi
Molecular Weight549.81 g/mol
Exact Mass549.26
IUPAC Name2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2nc(CC(=O)O)cs2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C28H43NO6SSi/c1-18-22(32-5)13-19(14-23(18)33-6)27(35-37(7,8)28(2,3)4)24(34-21-11-9-10-12-21)16-25-29-20(17-36-25)15-26(30)31/h13-14,17,21,24,27H,9-12,15-16H2,1-8H3,(H,30,31)/t24-,27+/m0/s1
InChIKeyANOANTNJPMLEIQ-RPLLCQBOSA-N
XLogP6.73
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.81
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid (CID 169092183) is 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2nc(CC(=O)O)cs2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ANOANTNJPMLEIQ-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H43NO6SSi/c1-18-22(32-5)13-19(14-23(18)33-6)27(35-37(7,8)28(2,3)4)24(34-21-11-9-10-12-21)16-25-29-20(17-36-25)15-26(30)31/h13-14,17,21,24,27H,9-12,15-16H2,1-8H3,(H,30,31)/t24-,27+/m0/s1.
What are the key properties of 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 549.81 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)propyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 169092183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).