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

C13H13N5O5 — CID 165174552

IUPAC2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C13H13N5O5/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23)
InChIKeyJSLICXCYEZQZKR-UHFFFAOYSA-N
MW319.28 g/mol
LogP-0.39
Rot. Bonds7

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

2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (PubChem CID 165174552) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
PubChem CID165174552
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C13H13N5O5/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23)
InChIKeyJSLICXCYEZQZKR-UHFFFAOYSA-N
XLogP-0.39
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (CID 165174552) is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1O.
What is the InChIKey of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The InChIKey is JSLICXCYEZQZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 319.28 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 165174552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).