2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C15H29N5O6S — CID 18489166

About 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18489166) has the molecular formula C15H29N5O6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18489166
• Molecular Formula: C15H29N5O6S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C15H29N5O6S/c1-8(21)12(15(25)26)20-14(24)10(7-27)19-13(23)9(4-2-3-5-16)18-11(22)6-17/h8-10,12,21,27H,2-7,16-17H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,25,26)
• InChIKey: VZBNXJFTHMSIPH-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18489166) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O.

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

The InChIKey is VZBNXJFTHMSIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O6S/c1-8(21)12(15(25)26)20-14(24)10(7-27)19-13(23)9(4-2-3-5-16)18-11(22)6-17/h8-10,12,21,27H,2-7,16-17H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,25,26).

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

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 407.49 g/mol, XLogP of -3.08, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).