3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

C27H32N2O11S — CID 58787780

About 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (PubChem CID 58787780) has the molecular formula C27H32N2O11S and a molecular weight of 592.62 g/mol. Its IUPAC name is 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

• Compound Name: 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
• PubChem CID: 58787780
• Molecular Formula: C27H32N2O11S
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.17
• IUPAC Name: 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
• SMILES: CC(C)(C)OC(=O)NCC(=O)OC/C(=C(\C(=O)OCCCO[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H32N2O11S/c1-27(2,3)40-26(32)28-17-23(30)38-18-22(19-11-13-21(14-12-19)41(4,35)36)24(20-9-6-5-7-10-20)25(31)37-15-8-16-39-29(33)34/h5-7,9-14H,8,15-18H2,1-4H3,(H,28,32)/b24-22+
• InChIKey: RTVNLLNPJFOFEG-ZNTNEXAZSA-N
• XLogP: 3.21
• TPSA: 177.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?

The IUPAC name of 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (CID 58787780) is 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

What is the SMILES notation for 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?

The canonical SMILES for 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is CC(C)(C)OC(=O)NCC(=O)OC/C(=C(\C(=O)OCCCO[N+](=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?

The InChIKey is RTVNLLNPJFOFEG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H32N2O11S/c1-27(2,3)40-26(32)28-17-23(30)38-18-22(19-11-13-21(14-12-19)41(4,35)36)24(20-9-6-5-7-10-20)25(31)37-15-8-16-39-29(33)34/h5-7,9-14H,8,15-18H2,1-4H3,(H,28,32)/b24-22+.

What are the key properties of 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?

3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate has a molecular weight of 592.62 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 58787780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).