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

C15H12F3N5O7 — CID 174164894

IUPAC2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
SMILESO=C(O)CN(Cc1ccc(-c2nncnn2)cc1O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H12F3N5O7/c16-15(17,18)14(29)30-12(13(27)28)23(5-10(25)26)4-8-2-1-7(3-9(8)24)11-21-19-6-20-22-11/h1-3,6,12,24H,4-5H2,(H,25,26)(H,27,28)
InChIKeyABZIKTYBZXDUFZ-UHFFFAOYSA-N
MW431.28 g/mol
LogP0.04
Rot. Bonds8

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

2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid (PubChem CID 174164894) has the molecular formula C15H12F3N5O7 and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
PubChem CID174164894
Molecular FormulaC15H12F3N5O7
Molecular Weight431.28 g/mol
Exact Mass431.07
IUPAC Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
SMILESO=C(O)CN(Cc1ccc(-c2nncnn2)cc1O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H12F3N5O7/c16-15(17,18)14(29)30-12(13(27)28)23(5-10(25)26)4-8-2-1-7(3-9(8)24)11-21-19-6-20-22-11/h1-3,6,12,24H,4-5H2,(H,25,26)(H,27,28)
InChIKeyABZIKTYBZXDUFZ-UHFFFAOYSA-N
XLogP0.04
TPSA175.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid (CID 174164894) is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid is O=C(O)CN(Cc1ccc(-c2nncnn2)cc1O)C(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
The InChIKey is ABZIKTYBZXDUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O7/c16-15(17,18)14(29)30-12(13(27)28)23(5-10(25)26)4-8-2-1-7(3-9(8)24)11-21-19-6-20-22-11/h1-3,6,12,24H,4-5H2,(H,25,26)(H,27,28).
What are the key properties of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid has a molecular weight of 431.28 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-(2,2,2-trifluoroacetyl)oxyacetic acid is sourced from PubChem (CID 174164894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).