6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C17H33N5O6S — CID 18489790

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18489790) has the molecular formula C17H33N5O6S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18489790
• Molecular Formula: C17H33N5O6S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.22
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)CN)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O
• InChI: InChI=1S/C17H33N5O6S/c1-10(23)14(16(26)21-12(17(27)28)5-3-4-7-18)22-15(25)11(6-8-29-2)20-13(24)9-19/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
• InChIKey: IOLUEJMFJLUNTL-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18489790) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CSCCC(NC(=O)CN)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is IOLUEJMFJLUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6S/c1-10(23)14(16(26)21-12(17(27)28)5-3-4-7-18)22-15(25)11(6-8-29-2)20-13(24)9-19/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28).

What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 435.55 g/mol, XLogP of -2.25, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18489790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).