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

C13H12FN5O4 — CID 166842078

IUPAC2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(F)cc(-c2nncnn2)c1
InChIInChI=1S/C13H12FN5O4/c14-10-2-8(4-19(5-11(20)21)6-12(22)23)1-9(3-10)13-17-15-7-16-18-13/h1-3,7H,4-6H2,(H,20,21)(H,22,23)
InChIKeyOKMMXLBVGJGWMB-UHFFFAOYSA-N
MW321.27 g/mol
LogP0.04
Rot. Bonds7

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

2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (PubChem CID 166842078) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
PubChem CID166842078
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(F)cc(-c2nncnn2)c1
InChIInChI=1S/C13H12FN5O4/c14-10-2-8(4-19(5-11(20)21)6-12(22)23)1-9(3-10)13-17-15-7-16-18-13/h1-3,7H,4-6H2,(H,20,21)(H,22,23)
InChIKeyOKMMXLBVGJGWMB-UHFFFAOYSA-N
XLogP0.04
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]acetic acid
CID 166842115
2-[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]-N-methylacetamide
CID 167018407
2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid
CID 169178876
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
CID 165114143
2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 115351288
4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid
CID 11580439
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
4-fluoro-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]benzamide
CID 175274182
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid (CID 166842078) is 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc(F)cc(-c2nncnn2)c1.
What is the InChIKey of 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
The InChIKey is OKMMXLBVGJGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O4/c14-10-2-8(4-19(5-11(20)21)6-12(22)23)1-9(3-10)13-17-15-7-16-18-13/h1-3,7H,4-6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 321.27 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 166842078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).