(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C14H21N7O2 — CID 118499884

IUPAC(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C14H21N7O2/c1-4-5-10(13(22)23)11(12-17-19-20-18-12)6-9-7-15-14(16-8-9)21(2)3/h7-8,10-11H,4-6H2,1-3H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyNBAGJKFSRSYLJG-QWRGUYRKSA-N
MW319.37 g/mol
LogP0.88
Rot. Bonds8

About (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499884) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499884
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C14H21N7O2/c1-4-5-10(13(22)23)11(12-17-19-20-18-12)6-9-7-15-14(16-8-9)21(2)3/h7-8,10-11H,4-6H2,1-3H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyNBAGJKFSRSYLJG-QWRGUYRKSA-N
XLogP0.88
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
(2-Methyl-pyrimidin-5-yl)-nonanoic acid
CID 23435523
(2R)-2-(2-methylpyrimidin-5-yl)nonanoic acid
CID 69392541
(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
(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499869
2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499872
2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499886
(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499897
2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499898
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499884) is (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is NBAGJKFSRSYLJG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-4-5-10(13(22)23)11(12-17-19-20-18-12)6-9-7-15-14(16-8-9)21(2)3/h7-8,10-11H,4-6H2,1-3H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 319.37 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).