[(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate

C21H40N2O10S2 — CID 10768906

About [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate

[(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate (PubChem CID 10768906) has the molecular formula C21H40N2O10S2 and a molecular weight of 544.69 g/mol. Its IUPAC name is [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate
• PubChem CID: 10768906
• Molecular Formula: C21H40N2O10S2
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.21
• IUPAC Name: [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate
• SMILES: CC(C)C[C@@H](COS(C)(=O)=O)NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N[C@H](COS(C)(=O)=O)CC(C)C
• InChI: InChI=1S/C21H40N2O10S2/c1-13(2)9-15(11-30-34(7,26)27)22-19(24)17-18(33-21(5,6)32-17)20(25)23-16(10-14(3)4)12-31-35(8,28)29/h13-18H,9-12H2,1-8H3,(H,22,24)(H,23,25)/t15-,16-,17+,18+/m0/s1
• InChIKey: CTCQZJSTULJJRX-WNRNVDISSA-N
• XLogP: 0.52
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	0.52
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-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate?

The IUPAC name of [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate (CID 10768906) is [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate.

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

The canonical SMILES for [(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate is CC(C)C[C@@H](COS(C)(=O)=O)NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N[C@H](COS(C)(=O)=O)CC(C)C.

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

The InChIKey is CTCQZJSTULJJRX-WNRNVDISSA-N. The full InChI is InChI=1S/C21H40N2O10S2/c1-13(2)9-15(11-30-34(7,26)27)22-19(24)17-18(33-21(5,6)32-17)20(25)23-16(10-14(3)4)12-31-35(8,28)29/h13-18H,9-12H2,1-8H3,(H,22,24)(H,23,25)/t15-,16-,17+,18+/m0/s1.

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

[(2S)-2-[[(4R,5R)-2,2-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate has a molecular weight of 544.69 g/mol, XLogP of 0.52, 14 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-dimethyl-5-[[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]carbamoyl]-1,3-dioxolane-4-carbonyl]amino]-4-methylpentyl] methanesulfonate is sourced from PubChem (CID 10768906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).