2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

C24H42N2O7S — CID 70446092

About 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70446092) has the molecular formula C24H42N2O7S and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70446092
• Molecular Formula: C24H42N2O7S
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCC(SC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N)C(=O)OCC
• InChI: InChI=1S/C24H42N2O7S/c1-5-8-9-10-11-13-19(22(29)33-7-3)34-16-18(21(28)32-6-2)26-15-12-14-24(26,23(30)31)20(27)17(4)25/h17-19H,5-16,25H2,1-4H3,(H,30,31)/t17?,18-,19?,24?/m0/s1
• InChIKey: OYTUYYUQLXKKFE-NQVYWQGOSA-N
• XLogP: 2.78
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70446092) is 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCCCCCCC(SC[C@@H](C(=O)OCC)N1CCCC1(C(=O)O)C(=O)C(C)N)C(=O)OCC.

What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is OYTUYYUQLXKKFE-NQVYWQGOSA-N. The full InChI is InChI=1S/C24H42N2O7S/c1-5-8-9-10-11-13-19(22(29)33-7-3)34-16-18(21(28)32-6-2)26-15-12-14-24(26,23(30)31)20(27)17(4)25/h17-19H,5-16,25H2,1-4H3,(H,30,31)/t17?,18-,19?,24?/m0/s1.

What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?

2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.67 g/mol, XLogP of 2.78, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).