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

C15H29N5O5S — CID 18219216

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

6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18219216) has the molecular formula C15H29N5O5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18219216
• Molecular Formula: C15H29N5O5S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.19
• IUPAC Name: 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C15H29N5O5S/c1-26-7-5-10(19-13(22)9(17)8-12(18)21)14(23)20-11(15(24)25)4-2-3-6-16/h9-11H,2-8,16-17H2,1H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)
• InChIKey: QGABLMITFKUQDF-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18219216) is 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is QGABLMITFKUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5S/c1-26-7-5-10(19-13(22)9(17)8-12(18)21)14(23)20-11(15(24)25)4-2-3-6-16/h9-11H,2-8,16-17H2,1H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25).

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

6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 391.49 g/mol, XLogP of -1.87, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18219216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).