3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C20H36N4O8 — CID 10695279

IUPAC3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CCN(CCC(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c25-17(26)1-5-21-9-11-22(6-2-18(27)28)13-15-24(8-4-20(31)32)16-14-23(12-10-21)7-3-19(29)30/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyAQWXHYUWFUXFFH-UHFFFAOYSA-N
MW460.53 g/mol
LogP-0.89
Rot. Bonds12

About 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 10695279) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID10695279
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CCN(CCC(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c25-17(26)1-5-21-9-11-22(6-2-18(27)28)13-15-24(8-4-20(31)32)16-14-23(12-10-21)7-3-19(29)30/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyAQWXHYUWFUXFFH-UHFFFAOYSA-N
XLogP-0.89
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Ethylenediaminetetrapropionic acid
CID 105878
Ethylenediaminediacetic Acid Dipropionic Acid
CID 544630
3-[3-[Bis(2-carboxyethyl)amino]propyl-(2-carboxyethyl)amino]propanoic acid
CID 370182
3-[4-[Bis(2-carboxyethyl)amino]butyl-(2-carboxyethyl)amino]propanoic acid
CID 370184
Hexadecasodium 3-[3-[3-[2-[bis[3-[bis[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl]amino]ethyl-[3-[bis[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl]amino]propyl-[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl-(2-carboxyethyl)amino]propanoic acid
CID 129901148
Hexadecasodium; 3-[3-[3-[2-[bis[3-[bis[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl]amino]ethyl-[3-[bis[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl]amino]propyl-[3-[bis(2-carboxyethyl)amino]propyl]amino]propyl-(2-carboxyethyl)amino]propanoic acid; bis($l^{3}-oxidanyl)nickel
CID 129901155
1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetrapropionic acid
CID 5247716
1,4,7-Tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane
CID 11509965
3-[4-[Bis(2-carboxyethyl)amino]butyl-(2-carboxyethyl)amino]propanoic acid;hydrochloride
CID 370183
3-[2-[2-[Bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid
CID 13931114
Bis(3-(dipropylamino)propanoic acid);ZINC
CID 134692492
Pentapotassium;pentakis(3-[bis[2-[bis(2-carboxyethyl)amino]ethyl]amino]propanoate)
CID 139594645

Frequently Asked Questions

What is the IUPAC name of 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 10695279) is 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is O=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is AQWXHYUWFUXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c25-17(26)1-5-21-9-11-22(6-2-18(27)28)13-15-24(8-4-20(31)32)16-14-23(12-10-21)7-3-19(29)30/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[4,7,10-tris(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 460.53 g/mol, XLogP of -0.89, 12 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(2-carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 10695279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).