3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid

C22H40N4O8 — CID 5247716

IUPAC3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(CCC(=O)O)CCN(CCC(=O)O)CCCN(CCC(=O)O)CC1
InChIInChI=1S/C22H40N4O8/c27-19(28)3-11-23-7-1-8-24(12-4-20(29)30)16-18-26(14-6-22(33)34)10-2-9-25(17-15-23)13-5-21(31)32/h1-18H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeySOUJYUTZZAWCOV-UHFFFAOYSA-N
MW488.58 g/mol
LogP-0.11
Rot. Bonds12

About 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid

3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid (PubChem CID 5247716) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid
PubChem CID5247716
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(CCC(=O)O)CCN(CCC(=O)O)CCCN(CCC(=O)O)CC1
InChIInChI=1S/C22H40N4O8/c27-19(28)3-11-23-7-1-8-24(12-4-20(29)30)16-18-26(14-6-22(33)34)10-2-9-25(17-15-23)13-5-21(31)32/h1-18H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeySOUJYUTZZAWCOV-UHFFFAOYSA-N
XLogP-0.11
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid?
The IUPAC name of 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid (CID 5247716) is 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid?
The canonical SMILES for 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid is O=C(O)CCN1CCCN(CCC(=O)O)CCN(CCC(=O)O)CCCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid?
The InChIKey is SOUJYUTZZAWCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c27-19(28)3-11-23-7-1-8-24(12-4-20(29)30)16-18-26(14-6-22(33)34)10-2-9-25(17-15-23)13-5-21(31)32/h1-18H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid?
3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid has a molecular weight of 488.58 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8,11-tris(2-carboxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propanoic acid is sourced from PubChem (CID 5247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).