ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

C36H43N3O7 — CID 155933484

About ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (PubChem CID 155933484) has the molecular formula C36H43N3O7 and a molecular weight of 629.75 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
• PubChem CID: 155933484
• Molecular Formula: C36H43N3O7
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.31
• IUPAC Name: ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
• SMILES: CCOC(=O)CN(CCCNC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H43N3O7/c1-5-44-32(40)23-39(21-13-20-37-34(42)46-36(2,3)4)33(41)31(22-25-14-7-6-8-15-25)38-35(43)45-24-30-28-18-11-9-16-26(28)27-17-10-12-19-29(27)30/h6-12,14-19,30-31H,5,13,20-24H2,1-4H3,(H,37,42)(H,38,43)/t31-/m0/s1
• InChIKey: VDDWHDXFDKWGFW-HKBQPEDESA-N
• XLogP: 5.44
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The IUPAC name of ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (CID 155933484) is ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is CCOC(=O)CN(CCCNC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

The InChIKey is VDDWHDXFDKWGFW-HKBQPEDESA-N. The full InChI is InChI=1S/C36H43N3O7/c1-5-44-32(40)23-39(21-13-20-37-34(42)46-36(2,3)4)33(41)31(22-25-14-7-6-8-15-25)38-35(43)45-24-30-28-18-11-9-16-26(28)27-17-10-12-19-29(27)30/h6-12,14-19,30-31H,5,13,20-24H2,1-4H3,(H,37,42)(H,38,43)/t31-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?

ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate has a molecular weight of 629.75 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is sourced from PubChem (CID 155933484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).