2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C20H39N5O5S — CID 18306366

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18306366) has the molecular formula C20H39N5O5S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18306366
• Molecular Formula: C20H39N5O5S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C20H39N5O5S/c1-11(2)9-14(23-17(26)13(22)7-5-6-8-21)18(27)24-15(10-31)19(28)25-16(12(3)4)20(29)30/h11-16,31H,5-10,21-22H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)
• InChIKey: JHBOSCPGYRWDEN-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18306366) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is JHBOSCPGYRWDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5S/c1-11(2)9-14(23-17(26)13(22)7-5-6-8-21)18(27)24-15(10-31)19(28)25-16(12(3)4)20(29)30/h11-16,31H,5-10,21-22H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 461.63 g/mol, XLogP of -0.39, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18306366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).