2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid

C21H39N5O6S — CID 18692919

About 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18692919) has the molecular formula C21H39N5O6S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18692919
• Molecular Formula: C21H39N5O6S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H39N5O6S/c1-10(2)7-14(22)19(29)25-15(8-11(3)4)20(30)24-12(5)17(27)23-13(6)18(28)26-16(9-33)21(31)32/h10-16,33H,7-9,22H2,1-6H3,(H,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
• InChIKey: GDJIBCVFHIYYEU-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 179.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid (CID 18692919) is 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is GDJIBCVFHIYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6S/c1-10(2)7-14(22)19(29)25-15(8-11(3)4)20(30)24-12(5)17(27)23-13(6)18(28)26-16(9-33)21(31)32/h10-16,33H,7-9,22H2,1-6H3,(H,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 489.64 g/mol, XLogP of -0.60, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18692919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).