2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C14H25N3O5S — CID 171086966

About 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 171086966) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 171086966
• Molecular Formula: C14H25N3O5S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.15
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• SMILES: C=[S@](C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C14H25N3O5S/c1-23(2)14(22)11-17-7-5-15(9-12(18)19)3-4-16(6-8-17)10-13(20)21/h1,3-11H2,2H3,(H,18,19)(H,20,21)/t23-/m1/s1
• InChIKey: JQWRQQKTRKCCOC-HSZRJFAPSA-N
• XLogP: -1.07
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 171086966) is 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is C=[S@](C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is JQWRQQKTRKCCOC-HSZRJFAPSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-23(2)14(22)11-17-7-5-15(9-12(18)19)3-4-16(6-8-17)10-13(20)21/h1,3-11H2,2H3,(H,18,19)(H,20,21)/t23-/m1/s1.

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of -1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[methyl(methylidene)-λ4-sulfanyl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 171086966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).