methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate

C30H38N2O7 — CID 138478651

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate (PubChem CID 138478651) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
• PubChem CID: 138478651
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
• SMILES: COC(=O)[C@H](COC1CCC(NC(=O)OC(C)(C)C)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H38N2O7/c1-30(2,3)39-29(35)31-19-13-15-20(16-14-19)37-18-26(27(33)36-4)32-28(34)38-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,19-20,25-26H,13-18H2,1-4H3,(H,31,35)(H,32,34)/t19?,20?,26-/m0/s1
• InChIKey: NXFBGFUVTDXZBX-SALGDXJJSA-N
• XLogP: 4.92
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate?

The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate (CID 138478651) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate.

What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate?

The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate is COC(=O)[C@H](COC1CCC(NC(=O)OC(C)(C)C)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate?

The InChIKey is NXFBGFUVTDXZBX-SALGDXJJSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-30(2,3)39-29(35)31-19-13-15-20(16-14-19)37-18-26(27(33)36-4)32-28(34)38-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,19-20,25-26H,13-18H2,1-4H3,(H,31,35)(H,32,34)/t19?,20?,26-/m0/s1.

What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate?

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate has a molecular weight of 538.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate is sourced from PubChem (CID 138478651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).