(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

C33H46N2O11 — CID 67605686

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 67605686) has the molecular formula C33H46N2O11 and a molecular weight of 646.73 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 67605686
• Molecular Formula: C33H46N2O11
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.31
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: COCCOCCOCCNC(=O)C[C@@H](C(=O)O)N(CCOCCOCCOC)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H46N2O11/c1-40-15-17-44-21-19-42-13-11-34-31(36)23-30(32(37)38)35(12-14-43-20-22-45-18-16-41-2)33(39)46-24-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-10,29-30H,11-24H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1
• InChIKey: KFJKSLFGBVEMEZ-PMERELPUSA-N
• XLogP: 2.56
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (CID 67605686) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is COCCOCCOCCNC(=O)C[C@@H](C(=O)O)N(CCOCCOCCOC)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is KFJKSLFGBVEMEZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H46N2O11/c1-40-15-17-44-21-19-42-13-11-34-31(36)23-30(32(37)38)35(12-14-43-20-22-45-18-16-41-2)33(39)46-24-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-10,29-30H,11-24H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 646.73 g/mol, XLogP of 2.56, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67605686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).