3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C21H38N4O8 — CID 129038037

IUPAC3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCCOC(=O)CN1CCN(CCC(=O)O)CCN(CC(=O)OCC)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H38N4O8/c1-3-32-20(30)16-24-9-7-22(6-5-18(26)27)8-10-25(17-21(31)33-4-2)14-12-23(11-13-24)15-19(28)29/h3-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYKUSYRCKVQLLGK-UHFFFAOYSA-N
MW474.56 g/mol
LogP-1.11
Rot. Bonds11

About 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 129038037) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID129038037
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCCOC(=O)CN1CCN(CCC(=O)O)CCN(CC(=O)OCC)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H38N4O8/c1-3-32-20(30)16-24-9-7-22(6-5-18(26)27)8-10-25(17-21(31)33-4-2)14-12-23(11-13-24)15-19(28)29/h3-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYKUSYRCKVQLLGK-UHFFFAOYSA-N
XLogP-1.11
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propanoic acid
CID 15818985
3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 122463672
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
ethyl 2-(azocan-1-yl)acetate
CID 25219274
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597

Frequently Asked Questions

What is the IUPAC name of 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 129038037) is 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is CCOC(=O)CN1CCN(CCC(=O)O)CCN(CC(=O)OCC)CCN(CC(=O)O)CC1.
What is the InChIKey of 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is YKUSYRCKVQLLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-3-32-20(30)16-24-9-7-22(6-5-18(26)27)8-10-25(17-21(31)33-4-2)14-12-23(11-13-24)15-19(28)29/h3-17H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of -1.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 129038037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).