2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

C20H37N5O7Y — CID 59282721

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (PubChem CID 59282721) has the molecular formula C20H37N5O7Y and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

Molecular Properties

• Compound Name: 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• PubChem CID: 59282721
• Molecular Formula: C20H37N5O7Y
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• SMILES: CC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Y]
• InChI: InChI=1S/C20H37N5O7.Y/c1-20(2,3)21-16(26)12-22-4-6-23(13-17(27)28)8-10-25(15-19(31)32)11-9-24(7-5-22)14-18(29)30;/h4-15H2,1-3H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: FWQZOERLUDINLE-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 153.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (CID 59282721) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is CC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Y].

What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The InChIKey is FWQZOERLUDINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7.Y/c1-20(2,3)21-16(26)12-22-4-6-23(13-17(27)28)8-10-25(15-19(31)32)11-9-24(7-5-22)14-18(29)30;/h4-15H2,1-3H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32);.

What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium has a molecular weight of 548.45 g/mol, XLogP of -1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is sourced from PubChem (CID 59282721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).