(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid

C21H21N5O5 — CID 155022509

IUPAC(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
SMILESCCOc1cc(-c2cccc(C[C@H](O)C(=O)O)c2)ccc1-c1nc2c(c(=O)[nH]1)NNN2
InChIInChI=1S/C21H21N5O5/c1-2-31-16-10-13(12-5-3-4-11(8-12)9-15(27)21(29)30)6-7-14(16)18-22-19-17(20(28)23-18)24-26-25-19/h3-8,10,15,24,26-27H,2,9H2,1H3,(H,29,30)(H2,22,23,25,28)/t15-/m0/s1
InChIKeyJGRREQGZOYLRTR-HNNXBMFYSA-N
MW423.43 g/mol
LogP1.75
Rot. Bonds7

About (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid

(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid (PubChem CID 155022509) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
PubChem CID155022509
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
SMILESCCOc1cc(-c2cccc(C[C@H](O)C(=O)O)c2)ccc1-c1nc2c(c(=O)[nH]1)NNN2
InChIInChI=1S/C21H21N5O5/c1-2-31-16-10-13(12-5-3-4-11(8-12)9-15(27)21(29)30)6-7-14(16)18-22-19-17(20(28)23-18)24-26-25-19/h3-8,10,15,24,26-27H,2,9H2,1H3,(H,29,30)(H2,22,23,25,28)/t15-/m0/s1
InChIKeyJGRREQGZOYLRTR-HNNXBMFYSA-N
XLogP1.75
TPSA148.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid (CID 155022509) is (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid is CCOc1cc(-c2cccc(C[C@H](O)C(=O)O)c2)ccc1-c1nc2c(c(=O)[nH]1)NNN2.
What is the InChIKey of (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid?
The InChIKey is JGRREQGZOYLRTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-2-31-16-10-13(12-5-3-4-11(8-12)9-15(27)21(29)30)6-7-14(16)18-22-19-17(20(28)23-18)24-26-25-19/h3-8,10,15,24,26-27H,2,9H2,1H3,(H,29,30)(H2,22,23,25,28)/t15-/m0/s1.
What are the key properties of (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid?
(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid has a molecular weight of 423.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 155022509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).