ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H32N2O7 — CID 91204953

About ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 91204953) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 91204953
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)[C@H](Cc1cc(OC)c(-c2ccc(CN=O)cc2)c(OC)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32N2O7/c1-7-33-23(28)19(27-24(29)34-25(2,3)4)12-17-13-20(31-5)22(21(14-17)32-6)18-10-8-16(9-11-18)15-26-30/h8-11,13-14,19H,7,12,15H2,1-6H3,(H,27,29)/t19-/m0/s1
• InChIKey: SLTQTLPMTDJBHW-IBGZPJMESA-N
• XLogP: 4.64
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 91204953) is ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1cc(OC)c(-c2ccc(CN=O)cc2)c(OC)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is SLTQTLPMTDJBHW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N2O7/c1-7-33-23(28)19(27-24(29)34-25(2,3)4)12-17-13-20(31-5)22(21(14-17)32-6)18-10-8-16(9-11-18)15-26-30/h8-11,13-14,19H,7,12,15H2,1-6H3,(H,27,29)/t19-/m0/s1.

What are the key properties of ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 472.54 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[3,5-dimethoxy-4-[4-(nitrosomethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91204953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).