6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid

C19H37N5O5S — CID 18310631

About 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18310631) has the molecular formula C19H37N5O5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18310631
• Molecular Formula: C19H37N5O5S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.25
• IUPAC Name: 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C19H37N5O5S/c1-11(2)15(18(27)23-14(19(28)29)7-5-6-9-20)24-16(25)12(3)22-17(26)13(21)8-10-30-4/h11-15H,5-10,20-21H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)
• InChIKey: ZOXORKPVTBXDQB-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	-0.59
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-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid (CID 18310631) is 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is ZOXORKPVTBXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S/c1-11(2)15(18(27)23-14(19(28)29)7-5-6-9-20)24-16(25)12(3)22-17(26)13(21)8-10-30-4/h11-15H,5-10,20-21H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29).

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

6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 447.60 g/mol, XLogP of -0.59, 15 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-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).