6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid

C19H34N6O8S — CID 22656936

About 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid

6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 22656936) has the molecular formula C19H34N6O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 22656936
• Molecular Formula: C19H34N6O8S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.22
• IUPAC Name: 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H34N6O8S/c1-34-7-5-11(23-16(29)10(21)8-14(22)26)17(30)25-13(9-15(27)28)18(31)24-12(19(32)33)4-2-3-6-20/h10-13H,2-9,20-21H2,1H3,(H2,22,26)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: PQFQTWJNRGDYIN-UHFFFAOYSA-N
• XLogP: -2.92
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 22656936) is 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is PQFQTWJNRGDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O8S/c1-34-7-5-11(23-16(29)10(21)8-14(22)26)17(30)25-13(9-15(27)28)18(31)24-12(19(32)33)4-2-3-6-20/h10-13H,2-9,20-21H2,1H3,(H2,22,26)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid?

6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 506.58 g/mol, XLogP of -2.92, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 22656936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).