[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate

C₁₇H₂₅NO₃S — CID 135016688

About [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate

[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate (PubChem CID 135016688) has the molecular formula C₁₇H₂₅NO₃S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate
• PubChem CID: 135016688
• Molecular Formula: C₁₇H₂₅NO₃S
• Molecular Weight: 323.46 g/mol
• Exact Mass: 323.16
• IUPAC Name: [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate
• SMILES: C=CCN(CC=C)[C@@H](CC(C)OS(C)(=O)=O)c1ccccc1
• InChI: InChI=1S/C17H25NO3S/c1-5-12-18(13-6-2)17(16-10-8-7-9-11-16)14-15(3)21-22(4,19)20/h5-11,15,17H,1-2,12-14H2,3-4H3/t15?,17-/m0/s1
• InChIKey: DPBGTWMZXMHKDV-LWKPJOBUSA-N
• XLogP: 3.16
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?

The IUPAC name of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate (CID 135016688) is [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate.

What is the SMILES notation for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?

The canonical SMILES for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate is C=CCN(CC=C)[C@@H](CC(C)OS(C)(=O)=O)c1ccccc1.

What is the InChIKey of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?

The InChIKey is DPBGTWMZXMHKDV-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-12-18(13-6-2)17(16-10-8-7-9-11-16)14-15(3)21-22(4,19)20/h5-11,15,17H,1-2,12-14H2,3-4H3/t15?,17-/m0/s1.

What are the key properties of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?

[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate has a molecular weight of 323.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 135016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135016688 — identifiers, structure, computed properties (public domain)

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