3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C17H30N4O8 — CID 11509965

IUPAC3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-14(23)1-2-18-3-5-19(11-15(24)25)7-9-21(13-17(28)29)10-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyIEOXOVWYZYATPK-UHFFFAOYSA-N
MW418.45 g/mol
LogP-2.06
Rot. Bonds9

About 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 11509965) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID11509965
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-14(23)1-2-18-3-5-19(11-15(24)25)7-9-21(13-17(28)29)10-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyIEOXOVWYZYATPK-UHFFFAOYSA-N
XLogP-2.06
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 11509965) is 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is IEOXOVWYZYATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c22-14(23)1-2-18-3-5-19(11-15(24)25)7-9-21(13-17(28)29)10-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of -2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 11509965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).