2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid

C33H35N5O9 — CID 142536946

About 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid

2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (PubChem CID 142536946) has the molecular formula C33H35N5O9 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• PubChem CID: 142536946
• Molecular Formula: C33H35N5O9
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.24
• IUPAC Name: 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• SMILES: O=C(O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H35N5O9/c39-28(16-36-33(45)47-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26)34-17-30(41)38-27(14-21-8-2-1-3-9-21)32(44)35-15-29(40)37-20-46-19-31(42)43/h1-13,26-27H,14-20H2,(H,34,39)(H,35,44)(H,36,45)(H,37,40)(H,38,41)(H,42,43)/t27-/m0/s1
• InChIKey: JOZGCSZISBFCOO-MHZLTWQESA-N
• XLogP: 0.66
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (CID 142536946) is 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The canonical SMILES for 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid is O=C(O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

The InChIKey is JOZGCSZISBFCOO-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35N5O9/c39-28(16-36-33(45)47-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26)34-17-30(41)38-27(14-21-8-2-1-3-9-21)32(44)35-15-29(40)37-20-46-19-31(42)43/h1-13,26-27H,14-20H2,(H,34,39)(H,35,44)(H,36,45)(H,37,40)(H,38,41)(H,42,43)/t27-/m0/s1.

What are the key properties of 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid?

2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid has a molecular weight of 645.67 g/mol, XLogP of 0.66, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid is sourced from PubChem (CID 142536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).