2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C19H38N6O6S — CID 18749712

About 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18749712) has the molecular formula C19H38N6O6S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18749712
• Molecular Formula: C19H38N6O6S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H38N6O6S/c1-11(26)15(22)18(29)24-13(7-3-5-9-21)16(27)23-12(6-2-4-8-20)17(28)25-14(10-32)19(30)31/h11-15,26,32H,2-10,20-22H2,1H3,(H,23,27)(H,24,29)(H,25,28)(H,30,31)
• InChIKey: YAIWELSSGYOWBO-UHFFFAOYSA-N
• XLogP: -2.58
• TPSA: 222.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18749712) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YAIWELSSGYOWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O6S/c1-11(26)15(22)18(29)24-13(7-3-5-9-21)16(27)23-12(6-2-4-8-20)17(28)25-14(10-32)19(30)31/h11-15,26,32H,2-10,20-22H2,1H3,(H,23,27)(H,24,29)(H,25,28)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 478.62 g/mol, XLogP of -2.58, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).