2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid

C15H17N5O5 — CID 165114160

IUPAC2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESCCOc1cc(-c2nncnn2)ccc1CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H17N5O5/c1-2-25-12-5-10(15-18-16-9-17-19-15)3-4-11(12)6-20(7-13(21)22)8-14(23)24/h3-5,9H,2,6-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyJEJZRLVZVCLBFP-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.30
Rot. Bonds9

About 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (PubChem CID 165114160) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
PubChem CID165114160
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESCCOc1cc(-c2nncnn2)ccc1CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H17N5O5/c1-2-25-12-5-10(15-18-16-9-17-19-15)3-4-11(12)6-20(7-13(21)22)8-14(23)24/h3-5,9H,2,6-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyJEJZRLVZVCLBFP-UHFFFAOYSA-N
XLogP0.30
TPSA138.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (CID 165114160) is 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is CCOc1cc(-c2nncnn2)ccc1CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The InChIKey is JEJZRLVZVCLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-2-25-12-5-10(15-18-16-9-17-19-15)3-4-11(12)6-20(7-13(21)22)8-14(23)24/h3-5,9H,2,6-8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 347.33 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[2-ethoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 165114160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).