methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H32N2O10S — CID 154627400

About methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154627400) has the molecular formula C21H32N2O10S and a molecular weight of 504.56 g/mol. Its IUPAC name is methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 154627400
• Molecular Formula: C21H32N2O10S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.18
• IUPAC Name: methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(CSCc1cc(OC)c(OCCOCCO)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O10S/c1-21(2,3)33-20(26)22-15(19(25)30-5)13-34-12-14-10-17(29-4)18(11-16(14)23(27)28)32-9-8-31-7-6-24/h10-11,15,24H,6-9,12-13H2,1-5H3,(H,22,26)
• InChIKey: DMHSWELZMMGXEZ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 155.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154627400) is methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CSCc1cc(OC)c(OCCOCCO)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is DMHSWELZMMGXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O10S/c1-21(2,3)33-20(26)22-15(19(25)30-5)13-34-12-14-10-17(29-4)18(11-16(14)23(27)28)32-9-8-31-7-6-24/h10-11,15,24H,6-9,12-13H2,1-5H3,(H,22,26).

What are the key properties of methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 504.56 g/mol, XLogP of 2.29, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154627400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).