2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

C20H39N5O6S — CID 18310096

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18310096) has the molecular formula C20H39N5O6S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18310096
• Molecular Formula: C20H39N5O6S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.26
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C20H39N5O6S/c1-11(2)15(24-17(27)13(22)7-5-6-9-21)19(29)23-14(8-10-32-4)18(28)25-16(12(3)26)20(30)31/h11-16,26H,5-10,21-22H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: WGOZOJUZGDWFDS-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18310096) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is WGOZOJUZGDWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O6S/c1-11(2)15(24-17(27)13(22)7-5-6-9-21)19(29)23-14(8-10-32-4)18(28)25-16(12(3)26)20(30)31/h11-16,26H,5-10,21-22H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 477.63 g/mol, XLogP of -1.23, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18310096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).