2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99

C18H26N2O5Tc — CID 11430828

IUPAC2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O.[99Tc]
InChIInChI=1S/C18H26N2O5.Tc/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25;/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25);/i;1+1
InChIKeyJNJYQGLIZTUSCW-IEOVAKBOSA-N
MW449.32 g/mol
LogP2.34
Rot. Bonds9

About 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99

2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99 (PubChem CID 11430828) has the molecular formula C18H26N2O5Tc and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99
PubChem CID11430828
Molecular FormulaC18H26N2O5Tc
Molecular Weight449.32 g/mol
Exact Mass449.09
IUPAC Name2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O.[99Tc]
InChIInChI=1S/C18H26N2O5.Tc/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25;/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25);/i;1+1
InChIKeyJNJYQGLIZTUSCW-IEOVAKBOSA-N
XLogP2.34
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99?
The IUPAC name of 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99 (CID 11430828) is 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99.
What is the SMILES notation for 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99?
The canonical SMILES for 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99 is CC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O.[99Tc].
What is the InChIKey of 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99?
The InChIKey is JNJYQGLIZTUSCW-IEOVAKBOSA-N. The full InChI is InChI=1S/C18H26N2O5.Tc/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25;/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25);/i;1+1.
What are the key properties of 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99?
2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99 has a molecular weight of 449.32 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]amino]acetic acid;technetium-99 is sourced from PubChem (CID 11430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).