4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

C23H41N5O9 — CID 129093136

About 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (PubChem CID 129093136) has the molecular formula C23H41N5O9 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
• PubChem CID: 129093136
• Molecular Formula: C23H41N5O9
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.29
• IUPAC Name: 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
• SMILES: CC(C)NC1OC1CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C23H41N5O9/c1-16(2)24-22-18(37-22)4-3-17(23(35)36)28-11-9-26(14-20(31)32)7-5-25(13-19(29)30)6-8-27(10-12-28)15-21(33)34/h16-18,22,24H,3-15H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: SCHVXFOSEULSPK-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 186.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?

The IUPAC name of 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (CID 129093136) is 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is CC(C)NC1OC1CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?

The InChIKey is SCHVXFOSEULSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O9/c1-16(2)24-22-18(37-22)4-3-17(23(35)36)28-11-9-26(14-20(31)32)7-5-25(13-19(29)30)6-8-27(10-12-28)15-21(33)34/h16-18,22,24H,3-15H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?

4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid has a molecular weight of 531.61 g/mol, XLogP of -1.58, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is sourced from PubChem (CID 129093136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).