[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C24H24N2O6 — CID 51712921

About [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 51712921) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
• PubChem CID: 51712921
• Molecular Formula: C24H24N2O6
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.16
• IUPAC Name: [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
• SMILES: C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1
• InChI: InChI=1S/C24H24N2O6/c1-17(24(29)26(13-5-12-25)19-6-3-2-4-7-19)32-23(28)11-9-20(27)18-8-10-21-22(16-18)31-15-14-30-21/h2-4,6-8,10,16-17H,5,9,11,13-15H2,1H3/t17-/m0/s1
• InChIKey: SCSXYCOSNZRDPN-KRWDZBQOSA-N
• XLogP: 3.30
• TPSA: 105.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?

The IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 51712921) is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

What is the SMILES notation for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?

The canonical SMILES for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1.

What is the InChIKey of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?

The InChIKey is SCSXYCOSNZRDPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-17(24(29)26(13-5-12-25)19-6-3-2-4-7-19)32-23(28)11-9-20(27)18-8-10-21-22(16-18)31-15-14-30-21/h2-4,6-8,10,16-17H,5,9,11,13-15H2,1H3/t17-/m0/s1.

What are the key properties of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 436.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 51712921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).