6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid

C14H27N5O5S — CID 18257292

About 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid (PubChem CID 18257292) has the molecular formula C14H27N5O5S and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18257292
• Molecular Formula: C14H27N5O5S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.17
• IUPAC Name: 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C14H27N5O5S/c1-8(18-11(20)6-17-13(22)9(16)7-25)12(21)19-10(14(23)24)4-2-3-5-15/h8-10,25H,2-7,15-16H2,1H3,(H,17,22)(H,18,20)(H,19,21)(H,23,24)
• InChIKey: CVLBTEWYMPNNFE-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	-2.44
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 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid (CID 18257292) is 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

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

What is the InChIKey of 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

The InChIKey is CVLBTEWYMPNNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O5S/c1-8(18-11(20)6-17-13(22)9(16)7-25)12(21)19-10(14(23)24)4-2-3-5-15/h8-10,25H,2-7,15-16H2,1H3,(H,17,22)(H,18,20)(H,19,21)(H,23,24).

What are the key properties of 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 377.47 g/mol, XLogP of -2.44, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).