2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid

C30H38N4O9 — CID 154438001

About 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid

2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid (PubChem CID 154438001) has the molecular formula C30H38N4O9 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid
• PubChem CID: 154438001
• Molecular Formula: C30H38N4O9
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid
• SMILES: CC(C(=O)O)N(C)C(=O)CCOCCOCCNC(=O)C(CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H38N4O9/c1-19(29(38)39)34(2)27(36)11-13-41-15-16-42-14-12-32-28(37)25(17-26(31)35)33-30(40)43-18-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,19,24-25H,11-18H2,1-2H3,(H2,31,35)(H,32,37)(H,33,40)(H,38,39)
• InChIKey: QXPIWDZJJFKHHB-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	1.24
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-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid?

The IUPAC name of 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid (CID 154438001) is 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid.

What is the SMILES notation for 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid?

The canonical SMILES for 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCOCCOCCNC(=O)C(CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid?

The InChIKey is QXPIWDZJJFKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O9/c1-19(29(38)39)34(2)27(36)11-13-41-15-16-42-14-12-32-28(37)25(17-26(31)35)33-30(40)43-18-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,19,24-25H,11-18H2,1-2H3,(H2,31,35)(H,32,37)(H,33,40)(H,38,39).

What are the key properties of 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid?

2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid has a molecular weight of 598.65 g/mol, XLogP of 1.24, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[[4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 154438001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).