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

C13H25N5O5S — CID 18486486

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

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18486486) has the molecular formula C13H25N5O5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18486486
• Molecular Formula: C13H25N5O5S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.16
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(CS)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C13H25N5O5S/c14-4-2-1-3-8(13(22)23)17-11(20)6-16-12(21)9(7-24)18-10(19)5-15/h8-9,24H,1-7,14-15H2,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
• InChIKey: POFULFUVRPHJNV-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	-2.83
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-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid (CID 18486486) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNC(=O)C(CS)NC(=O)CN)C(=O)O.

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

The InChIKey is POFULFUVRPHJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O5S/c14-4-2-1-3-8(13(22)23)17-11(20)6-16-12(21)9(7-24)18-10(19)5-15/h8-9,24H,1-7,14-15H2,(H,16,21)(H,17,20)(H,18,19)(H,22,23).

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

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 363.44 g/mol, XLogP of -2.83, 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-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18486486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).