2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C19H36N6O7S — CID 22658691

About 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22658691) has the molecular formula C19H36N6O7S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22658691
• Molecular Formula: C19H36N6O7S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
• InChI: InChI=1S/C19H36N6O7S/c1-10(26)15(25-16(28)11(21)9-14(22)27)18(30)23-12(5-3-4-7-20)17(29)24-13(19(31)32)6-8-33-2/h10-13,15,26H,3-9,20-21H2,1-2H3,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
• InChIKey: TUPJVXRPMXNEMP-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	-3.01
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 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22658691) is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is TUPJVXRPMXNEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O7S/c1-10(26)15(25-16(28)11(21)9-14(22)27)18(30)23-12(5-3-4-7-20)17(29)24-13(19(31)32)6-8-33-2/h10-13,15,26H,3-9,20-21H2,1-2H3,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32).

What are the key properties of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 492.60 g/mol, XLogP of -3.01, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).