[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate

C28H35NO8 — CID 11577136

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate (PubChem CID 11577136) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate
• PubChem CID: 11577136
• Molecular Formula: C28H35NO8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate
• SMILES: CC(=O)OC[C@H](Cc1ccc(C(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35NO8/c1-18(30)34-17-22(29-25(32)36-27(2,3)4)16-19-8-10-20(11-9-19)24(31)21-12-14-23(15-13-21)35-26(33)37-28(5,6)7/h8-15,22H,16-17H2,1-7H3,(H,29,32)/t22-/m0/s1
• InChIKey: FKTJEKLWOMDELV-QFIPXVFZSA-N
• XLogP: 5.23
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate?

The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate (CID 11577136) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate.

What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate?

The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate is CC(=O)OC[C@H](Cc1ccc(C(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate?

The InChIKey is FKTJEKLWOMDELV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35NO8/c1-18(30)34-17-22(29-25(32)36-27(2,3)4)16-19-8-10-20(11-9-19)24(31)21-12-14-23(15-13-21)35-26(33)37-28(5,6)7/h8-15,22H,16-17H2,1-7H3,(H,29,32)/t22-/m0/s1.

What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate?

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate has a molecular weight of 513.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate is sourced from PubChem (CID 11577136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).