(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid

C22H36N2O11 — CID 157415749

About (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid

(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid (PubChem CID 157415749) has the molecular formula C22H36N2O11 and a molecular weight of 504.53 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid
• PubChem CID: 157415749
• Molecular Formula: C22H36N2O11
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.23
• IUPAC Name: (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid
• SMILES: CCOCC(=O)NCCOCCOCC(=O)CC(CCC(=O)N[C@@H](CCC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H36N2O11/c1-3-33-14-20(28)23-8-9-34-10-11-35-13-17(26)12-16(21(29)30)5-7-19(27)24-18(22(31)32)6-4-15(2)25/h16,18H,3-14H2,1-2H3,(H,23,28)(H,24,27)(H,29,30)(H,31,32)/t16?,18-/m0/s1
• InChIKey: LYIONRUJCMPQEC-DAFXYXGESA-N
• XLogP: -0.45
• TPSA: 194.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid (CID 157415749) is (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The canonical SMILES for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid is CCOCC(=O)NCCOCCOCC(=O)CC(CCC(=O)N[C@@H](CCC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The InChIKey is LYIONRUJCMPQEC-DAFXYXGESA-N. The full InChI is InChI=1S/C22H36N2O11/c1-3-33-14-20(28)23-8-9-34-10-11-35-13-17(26)12-16(21(29)30)5-7-19(27)24-18(22(31)32)6-4-15(2)25/h16,18H,3-14H2,1-2H3,(H,23,28)(H,24,27)(H,29,30)(H,31,32)/t16?,18-/m0/s1.

What are the key properties of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid?

(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid has a molecular weight of 504.53 g/mol, XLogP of -0.45, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid is sourced from PubChem (CID 157415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).