(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid

C19H30BrN5O3Si — CID 140792446

IUPAC(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C19H30BrN5O3Si/c1-5-6-15(19(26)27)16(11-14-7-8-17(20)21-12-14)18-22-23-24-25(18)13-28-9-10-29(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,26,27)/t15?,16-/m0/s1
InChIKeyQYUUVFPJAWSNRP-LYKKTTPLSA-N
MW484.47 g/mol
LogP3.97
Rot. Bonds12

About (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid

(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (PubChem CID 140792446) has the molecular formula C19H30BrN5O3Si and a molecular weight of 484.47 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
PubChem CID140792446
Molecular FormulaC19H30BrN5O3Si
Molecular Weight484.47 g/mol
Exact Mass483.13
IUPAC Name(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCC[Si](C)(C)C
InChIInChI=1S/C19H30BrN5O3Si/c1-5-6-15(19(26)27)16(11-14-7-8-17(20)21-12-14)18-22-23-24-25(18)13-28-9-10-29(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,26,27)/t15?,16-/m0/s1
InChIKeyQYUUVFPJAWSNRP-LYKKTTPLSA-N
XLogP3.97
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(5-bromo-2-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792478
(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792493
(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-(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
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240
2-[2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123620350
6-iodo-N-[2-phenyl-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pyrimidin-4-amine
CID 86604693
2-[[5-(bromomethyl)benzotriazol-1-yl]methoxy]ethyl-trimethylsilane
CID 172723954
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (CID 140792446) is (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCC[Si](C)(C)C.
What is the InChIKey of (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The InChIKey is QYUUVFPJAWSNRP-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H30BrN5O3Si/c1-5-6-15(19(26)27)16(11-14-7-8-17(20)21-12-14)18-22-23-24-25(18)13-28-9-10-29(2,3)4/h7-8,12,15-16H,5-6,9-11,13H2,1-4H3,(H,26,27)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid has a molecular weight of 484.47 g/mol, XLogP of 3.97, 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-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is sourced from PubChem (CID 140792446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).