[(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate

C25H48N2O10S2 — CID 10579482

About [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate

[(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate (PubChem CID 10579482) has the molecular formula C25H48N2O10S2 and a molecular weight of 600.80 g/mol. Its IUPAC name is [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate
• PubChem CID: 10579482
• Molecular Formula: C25H48N2O10S2
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.28
• IUPAC Name: [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate
• SMILES: CCCCC1(CCCC)O[C@@H](C(=O)N[C@H](COS(C)(=O)=O)C(C)C)[C@H](C(=O)N[C@H](COS(C)(=O)=O)C(C)C)O1
• InChI: InChI=1S/C25H48N2O10S2/c1-9-11-13-25(14-12-10-2)36-21(23(28)26-19(17(3)4)15-34-38(7,30)31)22(37-25)24(29)27-20(18(5)6)16-35-39(8,32)33/h17-22H,9-16H2,1-8H3,(H,26,28)(H,27,29)/t19-,20-,21-,22-/m1/s1
• InChIKey: OGMSTIWMEWTBJN-GXRSIYKFSA-N
• XLogP: 2.08
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate?

The IUPAC name of [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate (CID 10579482) is [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate?

The canonical SMILES for [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate is CCCCC1(CCCC)O[C@@H](C(=O)N[C@H](COS(C)(=O)=O)C(C)C)[C@H](C(=O)N[C@H](COS(C)(=O)=O)C(C)C)O1.

What is the InChIKey of [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate?

The InChIKey is OGMSTIWMEWTBJN-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H48N2O10S2/c1-9-11-13-25(14-12-10-2)36-21(23(28)26-19(17(3)4)15-34-38(7,30)31)22(37-25)24(29)27-20(18(5)6)16-35-39(8,32)33/h17-22H,9-16H2,1-8H3,(H,26,28)(H,27,29)/t19-,20-,21-,22-/m1/s1.

What are the key properties of [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate?

[(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate has a molecular weight of 600.80 g/mol, XLogP of 2.08, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(4R,5R)-2,2-dibutyl-5-[[(2S)-3-methyl-1-methylsulfonyloxybutan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 10579482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).