tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C21H29N5O5 — CID 165174550

IUPACtert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C21H29N5O5/c1-20(2,3)30-17(28)11-26(12-18(29)31-21(4,5)6)10-15-8-7-14(9-16(15)27)19-24-22-13-23-25-19/h7-9,13,27H,10-12H2,1-6H3
InChIKeyGTHUSXMQSKUQGC-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.12
Rot. Bonds7

About tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 165174550) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID165174550
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C21H29N5O5/c1-20(2,3)30-17(28)11-26(12-18(29)31-21(4,5)6)10-15-8-7-14(9-16(15)27)19-24-22-13-23-25-19/h7-9,13,27H,10-12H2,1-6H3
InChIKeyGTHUSXMQSKUQGC-UHFFFAOYSA-N
XLogP2.12
TPSA127.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 165174550) is tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1O.
What is the InChIKey of tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is GTHUSXMQSKUQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-20(2,3)30-17(28)11-26(12-18(29)31-21(4,5)6)10-15-8-7-14(9-16(15)27)19-24-22-13-23-25-19/h7-9,13,27H,10-12H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 431.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 165174550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).