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

C15H23N7O2 — CID 129273529

IUPAC(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C15H23N7O2/c1-4-5-6-11(14(23)24)12(13-18-20-21-19-13)7-10-8-16-15(17-9-10)22(2)3/h8-9,11-12H,4-7H2,1-3H3,(H,23,24)(H,18,19,20,21)/t11-,12-/m0/s1
InChIKeyAJHYWQIAILQRTI-RYUDHWBXSA-N
MW333.40 g/mol
LogP1.27
Rot. Bonds9

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

(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (PubChem CID 129273529) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
PubChem CID129273529
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C15H23N7O2/c1-4-5-6-11(14(23)24)12(13-18-20-21-19-13)7-10-8-16-15(17-9-10)22(2)3/h8-9,11-12H,4-7H2,1-3H3,(H,23,24)(H,18,19,20,21)/t11-,12-/m0/s1
InChIKeyAJHYWQIAILQRTI-RYUDHWBXSA-N
XLogP1.27
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (CID 129273529) is (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is CCCC[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]hexanoic acid?
The InChIKey is AJHYWQIAILQRTI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-4-5-6-11(14(23)24)12(13-18-20-21-19-13)7-10-8-16-15(17-9-10)22(2)3/h8-9,11-12H,4-7H2,1-3H3,(H,23,24)(H,18,19,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid has a molecular weight of 333.40 g/mol, XLogP of 1.27, 9 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]hexanoic acid is sourced from PubChem (CID 129273529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).