[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H29NO6 — CID 101045686

About [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101045686) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 101045686
• Molecular Formula: C26H29NO6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.20
• IUPAC Name: [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C26H29NO6/c1-6-31-24(29)22(32-23(28)16(2)27-25(30)33-26(3,4)5)21-19-13-9-7-11-17(19)15-18-12-8-10-14-20(18)21/h7-16,22H,6H2,1-5H3,(H,27,30)/t16-,22-/m0/s1
• InChIKey: PPRQAGUBZNZNDE-AOMKIAJQSA-N
• XLogP: 5.05
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101045686) is [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1c2ccccc2cc2ccccc12.

What is the InChIKey of [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is PPRQAGUBZNZNDE-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H29NO6/c1-6-31-24(29)22(32-23(28)16(2)27-25(30)33-26(3,4)5)21-19-13-9-7-11-17(19)15-18-12-8-10-14-20(18)21/h7-16,22H,6H2,1-5H3,(H,27,30)/t16-,22-/m0/s1.

What are the key properties of [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 451.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).