(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C16H23N7O3 — CID 118499869

IUPAC(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCOCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H23N7O3/c1-2-3-12(15(24)25)13(14-19-21-22-20-14)8-11-9-17-16(18-10-11)23-4-6-26-7-5-23/h9-10,12-13H,2-8H2,1H3,(H,24,25)(H,19,20,21,22)/t12-,13-/m0/s1
InChIKeyZXWGJIZPXDBURF-STQMWFEESA-N
MW361.41 g/mol
LogP0.65
Rot. Bonds8

About (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499869) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499869
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCOCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H23N7O3/c1-2-3-12(15(24)25)13(14-19-21-22-20-14)8-11-9-17-16(18-10-11)23-4-6-26-7-5-23/h9-10,12-13H,2-8H2,1H3,(H,24,25)(H,19,20,21,22)/t12-,13-/m0/s1
InChIKeyZXWGJIZPXDBURF-STQMWFEESA-N
XLogP0.65
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499851
2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499872
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499884
2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499886
(2S,3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118499901
(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499953
2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499955
(2S)-2-[(1S)-2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499981
2-[(1S)-2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499985
2-[2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123273588
2-[2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123553046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499869) is (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCOCC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is ZXWGJIZPXDBURF-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N7O3/c1-2-3-12(15(24)25)13(14-19-21-22-20-14)8-11-9-17-16(18-10-11)23-4-6-26-7-5-23/h9-10,12-13H,2-8H2,1H3,(H,24,25)(H,19,20,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 361.41 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).