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

C17H33N5O5S — CID 18258226

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18258226) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18258226
• Molecular Formula: C17H33N5O5S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.22
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CS)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H33N5O5S/c1-3-10(2)14(22-15(24)11(19)9-28)16(25)20-8-13(23)21-12(17(26)27)6-4-5-7-18/h10-12,14,28H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)
• InChIKey: AQLCTXAVMCVYMJ-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	-1.41
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]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid (CID 18258226) is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

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

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

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

The InChIKey is AQLCTXAVMCVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5S/c1-3-10(2)14(22-15(24)11(19)9-28)16(25)20-8-13(23)21-12(17(26)27)6-4-5-7-18/h10-12,14,28H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27).

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 419.55 g/mol, XLogP of -1.41, 14 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]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18258226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).