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

C21H38N4O7 — CID 143437298

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

2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 143437298) has the molecular formula C21H38N4O7 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• PubChem CID: 143437298
• Molecular Formula: C21H38N4O7
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.27
• IUPAC Name: 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• SMILES: COC(=O)C(C)N1CCN(C(C)C=O)CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1
• InChI: InChI=1S/C21H38N4O7/c1-15(14-26)22-6-8-23(16(2)19(27)28)10-11-24(17(3)20(29)30)12-13-25(9-7-22)18(4)21(31)32-5/h14-18H,6-13H2,1-5H3,(H,27,28)(H,29,30)
• InChIKey: VFHMSFUSQSQHNN-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 130.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The IUPAC name of 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 143437298) is 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

What is the SMILES notation for 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The canonical SMILES for 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is COC(=O)C(C)N1CCN(C(C)C=O)CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1.

What is the InChIKey of 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The InChIKey is VFHMSFUSQSQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O7/c1-15(14-26)22-6-8-23(16(2)19(27)28)10-11-24(17(3)20(29)30)12-13-25(9-7-22)18(4)21(31)32-5/h14-18H,6-13H2,1-5H3,(H,27,28)(H,29,30).

What are the key properties of 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-carboxyethyl)-7-(1-methoxy-1-oxopropan-2-yl)-10-(1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 143437298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).