(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid

C18H29BrN4O3SSi — CID 140792493

IUPAC(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H29BrN4O3SSi/c1-5-6-14(18(24)25)15(11-13-7-8-16(19)27-13)17-20-21-22-23(17)12-26-9-10-28(2,3)4/h7-8,14-15H,5-6,9-12H2,1-4H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyBHKCGFMFLVMSFA-GJZGRUSLSA-N
MW489.51 g/mol
LogP4.64
Rot. Bonds12

About (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid

(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (PubChem CID 140792493) has the molecular formula C18H29BrN4O3SSi and a molecular weight of 489.51 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
PubChem CID140792493
Molecular FormulaC18H29BrN4O3SSi
Molecular Weight489.51 g/mol
Exact Mass488.09
IUPAC Name(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C18H29BrN4O3SSi/c1-5-6-14(18(24)25)15(11-13-7-8-16(19)27-13)17-20-21-22-23(17)12-26-9-10-28(2,3)4/h7-8,14-15H,5-6,9-12H2,1-4H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyBHKCGFMFLVMSFA-GJZGRUSLSA-N
XLogP4.64
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792410
(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792446
(2S)-2-[(1S)-2-(5-bromo-2-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792478
(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid
CID 140792453
(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
CID 129273667
(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
CID 118499914
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole
CID 106042444
2-(5-bromothiophen-2-yl)pentanoic acid
CID 82091087
6-iodo-N-[2-phenyl-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pyrimidin-4-amine
CID 86604693
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (CID 140792493) is (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nnnn1COCC[Si](C)(C)C.
What is the InChIKey of (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The InChIKey is BHKCGFMFLVMSFA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H29BrN4O3SSi/c1-5-6-14(18(24)25)15(11-13-7-8-16(19)27-13)17-20-21-22-23(17)12-26-9-10-28(2,3)4/h7-8,14-15H,5-6,9-12H2,1-4H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid has a molecular weight of 489.51 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is sourced from PubChem (CID 140792493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).