(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid

C20H31F3N6O4Si — CID 140792453

IUPAC(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid
SMILESC[Si](C)(C)CCOCn1nnnc1[C@@H](Cc1ccc(OCCN)nc1)[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C20H31F3N6O4Si/c1-34(2,3)9-8-32-13-29-18(26-27-28-29)15(16(19(30)31)11-20(21,22)23)10-14-4-5-17(25-12-14)33-7-6-24/h4-5,12,15-16H,6-11,13,24H2,1-3H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyDMUJZROOVOVJKK-HOTGVXAUSA-N
MW504.59 g/mol
LogP2.70
Rot. Bonds14

About (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid

(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid (PubChem CID 140792453) has the molecular formula C20H31F3N6O4Si and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid
PubChem CID140792453
Molecular FormulaC20H31F3N6O4Si
Molecular Weight504.59 g/mol
Exact Mass504.21
IUPAC Name(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid
SMILESC[Si](C)(C)CCOCn1nnnc1[C@@H](Cc1ccc(OCCN)nc1)[C@H](CC(F)(F)F)C(=O)O
InChIInChI=1S/C20H31F3N6O4Si/c1-34(2,3)9-8-32-13-29-18(26-27-28-29)15(16(19(30)31)11-20(21,22)23)10-14-4-5-17(25-12-14)33-7-6-24/h4-5,12,15-16H,6-11,13,24H2,1-3H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyDMUJZROOVOVJKK-HOTGVXAUSA-N
XLogP2.70
TPSA138.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792446
(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-(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
(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
CID 129273667
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
6-iodo-N-[2-phenyl-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pyrimidin-4-amine
CID 86604693
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
2-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55295343
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433
2-(6-propan-2-yloxy-3-pyridinyl)acetic acid
CID 84666013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid (CID 140792453) is (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid is C[Si](C)(C)CCOCn1nnnc1[C@@H](Cc1ccc(OCCN)nc1)[C@H](CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is DMUJZROOVOVJKK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31F3N6O4Si/c1-34(2,3)9-8-32-13-29-18(26-27-28-29)15(16(19(30)31)11-20(21,22)23)10-14-4-5-17(25-12-14)33-7-6-24/h4-5,12,15-16H,6-11,13,24H2,1-3H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid?
(2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 504.59 g/mol, XLogP of 2.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 140792453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).