2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid

C23H45N3O12S3 — CID 102423776

About 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid

2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid (PubChem CID 102423776) has the molecular formula C23H45N3O12S3 and a molecular weight of 651.82 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
• PubChem CID: 102423776
• Molecular Formula: C23H45N3O12S3
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.22
• IUPAC Name: 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
• SMILES: CCC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O
• InChI: InChI=1S/C23H45N3O12S3/c1-9-16(19(28)25-22(5,6)13-40(33,34)35)11-17(20(29)26-23(7,8)14-41(36,37)38)10-15(2)18(27)24-21(3,4)12-39(30,31)32/h15-17H,9-14H2,1-8H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
• InChIKey: HMMLPPICTLYYKZ-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 250.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid?

The IUPAC name of 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid (CID 102423776) is 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid?

The canonical SMILES for 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid is CCC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O.

What is the InChIKey of 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid?

The InChIKey is HMMLPPICTLYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O12S3/c1-9-16(19(28)25-22(5,6)13-40(33,34)35)11-17(20(29)26-23(7,8)14-41(36,37)38)10-15(2)18(27)24-21(3,4)12-39(30,31)32/h15-17H,9-14H2,1-8H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35)(H,36,37,38).

What are the key properties of 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid?

2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid has a molecular weight of 651.82 g/mol, XLogP of 0.39, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 102423776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).