2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C18H35N5O5S — CID 18298748

About 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18298748) has the molecular formula C18H35N5O5S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18298748
• Molecular Formula: C18H35N5O5S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.24
• IUPAC Name: 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H35N5O5S/c1-10(2)8-12(20)16(25)22-13(6-4-5-7-19)17(26)21-11(3)15(24)23-14(9-29)18(27)28/h10-14,29H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)
• InChIKey: SVBPYAWGHSKBDO-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18298748) is 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is SVBPYAWGHSKBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O5S/c1-10(2)8-12(20)16(25)22-13(6-4-5-7-19)17(26)21-11(3)15(24)23-14(9-29)18(27)28/h10-14,29H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28).

What are the key properties of 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 433.58 g/mol, XLogP of -1.02, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18298748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).