2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid

C31H38N2O10 — CID 160948257

About 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid

2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid (PubChem CID 160948257) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid.

Molecular Properties

• Compound Name: 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid
• PubChem CID: 160948257
• Molecular Formula: C31H38N2O10
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.25
• IUPAC Name: 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid
• SMILES: O=C(O)CN(CC(=O)O)C(CCCCCC(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C31H38N2O10/c34-21(8-2-1-3-13-27(30(39)40)33(18-28(35)36)19-29(37)38)14-16-42-17-15-32-31(41)43-20-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,26-27H,1-3,8,13-20H2,(H,32,41)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: WVFLRIOHRCHBBH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 179.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
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 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid?

The IUPAC name of 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid (CID 160948257) is 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid.

What is the SMILES notation for 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid?

The canonical SMILES for 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid is O=C(O)CN(CC(=O)O)C(CCCCCC(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid?

The InChIKey is WVFLRIOHRCHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O10/c34-21(8-2-1-3-13-27(30(39)40)33(18-28(35)36)19-29(37)38)14-16-42-17-15-32-31(41)43-20-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,26-27H,1-3,8,13-20H2,(H,32,41)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid?

2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid has a molecular weight of 598.65 g/mol, XLogP of 3.38, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid is sourced from PubChem (CID 160948257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).