3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid

C28H37N3O7 — CID 170354243

About 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 170354243) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 170354243
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCC(=O)O
• InChI: InChI=1S/C28H37N3O7/c29-25(27(34)30-14-16-37-18-17-36-15-12-26(32)33)11-5-6-13-31-28(35)38-19-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-10,24-25H,5-6,11-19,29H2,(H,30,34)(H,31,35)(H,32,33)/t25-/m0/s1
• InChIKey: IIOXDGMLENSNBV-VWLOTQADSA-N
• XLogP: 2.65
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid (CID 170354243) is 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid is N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is IIOXDGMLENSNBV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O7/c29-25(27(34)30-14-16-37-18-17-36-15-12-26(32)33)11-5-6-13-31-28(35)38-19-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-10,24-25H,5-6,11-19,29H2,(H,30,34)(H,31,35)(H,32,33)/t25-/m0/s1.

What are the key properties of 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 527.62 g/mol, XLogP of 2.65, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170354243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).