(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C21H37N3O12 — CID 87307752

About (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 87307752) has the molecular formula C21H37N3O12 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• PubChem CID: 87307752
• Molecular Formula: C21H37N3O12
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.24
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• SMILES: N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H37N3O12/c22-15(1-3-18(26)27)20(30)23-6-8-34-10-12-36-14-13-35-11-9-33-7-5-17(25)24-16(21(31)32)2-4-19(28)29/h15-16H,1-14,22H2,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32)/t15-,16-/m0/s1
• InChIKey: DJYGWDCBKASHOZ-HOTGVXAUSA-N
• XLogP: -1.81
• TPSA: 233.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
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-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 87307752) is (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The InChIKey is DJYGWDCBKASHOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H37N3O12/c22-15(1-3-18(26)27)20(30)23-6-8-34-10-12-36-14-13-35-11-9-33-7-5-17(25)24-16(21(31)32)2-4-19(28)29/h15-16H,1-14,22H2,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 523.54 g/mol, XLogP of -1.81, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 87307752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).