2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid

C18H30BrN5O3SSi — CID 140792463

IUPAC2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1cnc(Br)s1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H30BrN5O3SSi/c1-12(2)8-15(17(25)26)14(9-13-10-20-18(19)28-13)16-21-22-23-24(16)11-27-6-7-29(3,4)5/h10,12,14-15H,6-9,11H2,1-5H3,(H,25,26)/t14-,15?/m0/s1
InChIKeyRGJFWWURSAANSS-MLCCFXAWSA-N
MW504.53 g/mol
LogP4.28
Rot. Bonds12

About 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid

2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid (PubChem CID 140792463) has the molecular formula C18H30BrN5O3SSi and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid
PubChem CID140792463
Molecular FormulaC18H30BrN5O3SSi
Molecular Weight504.53 g/mol
Exact Mass503.10
IUPAC Name2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1cnc(Br)s1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H30BrN5O3SSi/c1-12(2)8-15(17(25)26)14(9-13-10-20-18(19)28-13)16-21-22-23-24(16)11-27-6-7-29(3,4)5/h10,12,14-15H,6-9,11H2,1-5H3,(H,25,26)/t14-,15?/m0/s1
InChIKeyRGJFWWURSAANSS-MLCCFXAWSA-N
XLogP4.28
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid (CID 140792463) is 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)[C@H](Cc1cnc(Br)s1)c1nnnn1COCC[Si](C)(C)C.
What is the InChIKey of 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid?
The InChIKey is RGJFWWURSAANSS-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H30BrN5O3SSi/c1-12(2)8-15(17(25)26)14(9-13-10-20-18(19)28-13)16-21-22-23-24(16)11-27-6-7-29(3,4)5/h10,12,14-15H,6-9,11H2,1-5H3,(H,25,26)/t14-,15?/m0/s1.
What are the key properties of 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid?
2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid has a molecular weight of 504.53 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 140792463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).