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

C16H14F3N5O7 — CID 174164898

IUPAC2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
SMILESCOc1cc(-c2nncnn2)ccc1CN(CC(=O)O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H14F3N5O7/c1-30-10-4-8(12-22-20-7-21-23-12)2-3-9(10)5-24(6-11(25)26)13(14(27)28)31-15(29)16(17,18)19/h2-4,7,13H,5-6H2,1H3,(H,25,26)(H,27,28)
InChIKeyXUAQNUSDZPSNFW-UHFFFAOYSA-N
MW445.31 g/mol
LogP0.34
Rot. Bonds9

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

2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid (PubChem CID 174164898) has the molecular formula C16H14F3N5O7 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
PubChem CID174164898
Molecular FormulaC16H14F3N5O7
Molecular Weight445.31 g/mol
Exact Mass445.08
IUPAC Name2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid
SMILESCOc1cc(-c2nncnn2)ccc1CN(CC(=O)O)C(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H14F3N5O7/c1-30-10-4-8(12-22-20-7-21-23-12)2-3-9(10)5-24(6-11(25)26)13(14(27)28)31-15(29)16(17,18)19/h2-4,7,13H,5-6H2,1H3,(H,25,26)(H,27,28)
InChIKeyXUAQNUSDZPSNFW-UHFFFAOYSA-N
XLogP0.34
TPSA164.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-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-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid (CID 174164898) is 2-[carboxymethyl-[[2-methoxy-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-methoxy-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-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid is COc1cc(-c2nncnn2)ccc1CN(CC(=O)O)C(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
The InChIKey is XUAQNUSDZPSNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O7/c1-30-10-4-8(12-22-20-7-21-23-12)2-3-9(10)5-24(6-11(25)26)13(14(27)28)31-15(29)16(17,18)19/h2-4,7,13H,5-6H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid?
2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid has a molecular weight of 445.31 g/mol, XLogP of 0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]-2-(2,2,2-trifluoroacetyl)oxyacetic acid is sourced from PubChem (CID 174164898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).