2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C20H36N4O8 — CID 11419802

IUPAC2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c1-13(17(25)26)21-5-7-22(14(2)18(27)28)9-11-24(16(4)20(31)32)12-10-23(8-6-21)15(3)19(29)30/h13-16H,5-12H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyJNGPYTMGBKNNQV-UHFFFAOYSA-N
MW460.53 g/mol
LogP-0.90
Rot. Bonds8

About 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 11419802) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID11419802
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c1-13(17(25)26)21-5-7-22(14(2)18(27)28)9-11-24(16(4)20(31)32)12-10-23(8-6-21)15(3)19(29)30/h13-16H,5-12H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyJNGPYTMGBKNNQV-UHFFFAOYSA-N
XLogP-0.90
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 11419802) is 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is JNGPYTMGBKNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-13(17(25)26)21-5-7-22(14(2)18(27)28)9-11-24(16(4)20(31)32)12-10-23(8-6-21)15(3)19(29)30/h13-16H,5-12H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 460.53 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(1-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 11419802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).