2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C19H38N6O6S — CID 18259110

About 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18259110) 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-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18259110
• 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-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C19H38N6O6S/c1-11(26)15(19(30)31)25-18(29)14(7-3-5-9-21)24-17(28)13(6-2-4-8-20)23-16(27)12(22)10-32/h11-15,26,32H,2-10,20-22H2,1H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
• InChIKey: FJGDCMHGONHGTR-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-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 18259110) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

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

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic 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-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18259110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).