ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate

C25H37NO6 — CID 102400365

About ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate

ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate (PubChem CID 102400365) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
• PubChem CID: 102400365
• Molecular Formula: C25H37NO6
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.26
• IUPAC Name: ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
• SMILES: CCOC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)c1ccccc1/C=C\C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37NO6/c1-10-30-22(28)21(17(2)3)26(23(29)32-25(7,8)9)19-14-12-11-13-18(19)15-16-20(27)31-24(4,5)6/h11-17,21H,10H2,1-9H3/b16-15-/t21-/m0/s1
• InChIKey: YUKKAIUHCMKAKK-QZJMSCLXSA-N
• XLogP: 5.37
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate?

The IUPAC name of ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate (CID 102400365) is ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate.

What is the SMILES notation for ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate?

The canonical SMILES for ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate is CCOC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)c1ccccc1/C=C\C(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate?

The InChIKey is YUKKAIUHCMKAKK-QZJMSCLXSA-N. The full InChI is InChI=1S/C25H37NO6/c1-10-30-22(28)21(17(2)3)26(23(29)32-25(7,8)9)19-14-12-11-13-18(19)15-16-20(27)31-24(4,5)6/h11-17,21H,10H2,1-9H3/b16-15-/t21-/m0/s1.

What are the key properties of ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate?

ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate has a molecular weight of 447.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate is sourced from PubChem (CID 102400365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).