2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid

C28H35N5O8S — CID 167320183

About 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid

2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid (PubChem CID 167320183) has the molecular formula C28H35N5O8S and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid
• PubChem CID: 167320183
• Molecular Formula: C28H35N5O8S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)[C@H](CSCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H35N5O8S/c29-33-31-10-12-39-14-16-40-15-13-38-11-9-30-27(36)25(18-42-19-26(34)35)32-28(37)41-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,24-25H,9-19H2,(H,30,36)(H,32,37)(H,34,35)/t25-/m0/s1
• InChIKey: HHLLMEOAIUUABH-VWLOTQADSA-N
• XLogP: 3.19
• TPSA: 181.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid?

The IUPAC name of 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid (CID 167320183) is 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid.

What is the SMILES notation for 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid?

The canonical SMILES for 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid is [N-]=[N+]=NCCOCCOCCOCCNC(=O)[C@H](CSCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid?

The InChIKey is HHLLMEOAIUUABH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N5O8S/c29-33-31-10-12-39-14-16-40-15-13-38-11-9-30-27(36)25(18-42-19-26(34)35)32-28(37)41-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,24-25H,9-19H2,(H,30,36)(H,32,37)(H,34,35)/t25-/m0/s1.

What are the key properties of 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid?

2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 601.68 g/mol, XLogP of 3.19, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 167320183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).