(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H37N2O10P — CID 14061052

About (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 14061052) has the molecular formula C23H37N2O10P and a molecular weight of 532.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 14061052
• Molecular Formula: C23H37N2O10P
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)NC(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H37N2O10P/c1-21(2,3)33-20(27)24-18(15-32-36(30,34-22(4,5)6)35-23(7,8)9)19(26)31-14-16-10-12-17(13-11-16)25(28)29/h10-13,18H,14-15H2,1-9H3,(H,24,27)
• InChIKey: BRWHKVGELHFUKY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 152.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 14061052) is (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BRWHKVGELHFUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2O10P/c1-21(2,3)33-20(27)24-18(15-32-36(30,34-22(4,5)6)35-23(7,8)9)19(26)31-14-16-10-12-17(13-11-16)25(28)29/h10-13,18H,14-15H2,1-9H3,(H,24,27).

What are the key properties of (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 532.53 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 14061052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).