3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H32N2O8 — CID 54377200

About 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54377200) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 54377200
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C31H32N2O8/c1-31(2,3)41-30(39)33-23(17-18-9-11-19(34)12-10-18)29(38)40-16-6-15-32-22-13-14-24(35)26-25(22)27(36)20-7-4-5-8-21(20)28(26)37/h4-5,7-14,23,32,34-35H,6,15-17H2,1-3H3,(H,33,39)/t23-/m0/s1
• InChIKey: UXJCNDLCZLMGPE-QHCPKHFHSA-N
• XLogP: 4.35
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54377200) is 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is UXJCNDLCZLMGPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-31(2,3)41-30(39)33-23(17-18-9-11-19(34)12-10-18)29(38)40-16-6-15-32-22-13-14-24(35)26-25(22)27(36)20-7-4-5-8-21(20)28(26)37/h4-5,7-14,23,32,34-35H,6,15-17H2,1-3H3,(H,33,39)/t23-/m0/s1.

What are the key properties of 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 560.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54377200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).