[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H29N3O5S — CID 98943100

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 98943100) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 98943100
• Molecular Formula: C23H29N3O5S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.18
• IUPAC Name: [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• SMILES: CCN(C(=O)[C@H](C)OC(=O)/C=C\c1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H29N3O5S/c1-5-25(20-13-14-32(29,30)15-20)23(28)18(4)31-22(27)12-11-21-16(2)24-26(17(21)3)19-9-7-6-8-10-19/h6-12,18,20H,5,13-15H2,1-4H3/b12-11-/t18-,20+/m0/s1
• InChIKey: VTJLUGLTGHIWKX-IACUCBDGSA-N
• XLogP: 2.47
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 98943100) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is CCN(C(=O)[C@H](C)OC(=O)/C=C\c1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The InChIKey is VTJLUGLTGHIWKX-IACUCBDGSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-5-25(20-13-14-32(29,30)15-20)23(28)18(4)31-22(27)12-11-21-16(2)24-26(17(21)3)19-9-7-6-8-10-19/h6-12,18,20H,5,13-15H2,1-4H3/b12-11-/t18-,20+/m0/s1.

What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 459.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 98943100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).