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

C15H14F3N5O7 — CID 174202471

IUPAC2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C13H13N5O5.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyHIFRCZBFCTURLM-UHFFFAOYSA-N
MW433.30 g/mol
LogP0.24
Rot. Bonds7

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

2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 174202471) has the molecular formula C15H14F3N5O7 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID174202471
Molecular FormulaC15H14F3N5O7
Molecular Weight433.30 g/mol
Exact Mass433.08
IUPAC Name2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN(CC(=O)O)Cc1ccc(-c2nncnn2)cc1O
InChIInChI=1S/C13H13N5O5.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyHIFRCZBFCTURLM-UHFFFAOYSA-N
XLogP0.24
TPSA186.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 174202471) is 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is HIFRCZBFCTURLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7).
What are the key properties of 2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[carboxymethyl-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 433.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).