2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C17H32N6O6S — CID 18305137

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18305137) has the molecular formula C17H32N6O6S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18305137
• Molecular Formula: C17H32N6O6S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.21
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H32N6O6S/c1-30-7-5-11(17(28)29)23-16(27)12(8-13(20)24)22-14(25)9-21-15(26)10(19)4-2-3-6-18/h10-12H,2-9,18-19H2,1H3,(H2,20,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29)
• InChIKey: DLXWTHZIXVRPSY-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	-2.76
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-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18305137) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is DLXWTHZIXVRPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O6S/c1-30-7-5-11(17(28)29)23-16(27)12(8-13(20)24)22-14(25)9-21-15(26)10(19)4-2-3-6-18/h10-12H,2-9,18-19H2,1H3,(H2,20,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 448.55 g/mol, XLogP of -2.76, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18305137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).