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

C24H42N2O7S — CID 70446152

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

(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70446152) has the molecular formula C24H42N2O7S and a molecular weight of 502.67 g/mol. Its IUPAC name is (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70446152
• Molecular Formula: C24H42N2O7S
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCC[C@@H](SCC(NC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H42N2O7S/c1-5-8-9-10-11-14-20(24(31)33-7-3)34-16-18(23(30)32-6-2)25-17(4)21(27)26-15-12-13-19(26)22(28)29/h17-20,25H,5-16H2,1-4H3,(H,28,29)/t17?,18?,19-,20+/m0/s1
• InChIKey: LIIKFGFYALPEJS-GHBBCFCZSA-N
• XLogP: 3.00
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70446152) is (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC[C@@H](SCC(NC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCC)C(=O)OCC.

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

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

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

(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.67 g/mol, XLogP of 3.00, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).