2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid

C15H29N5O6S — CID 18260691

About 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18260691) has the molecular formula C15H29N5O6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 18260691
• Molecular Formula: C15H29N5O6S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C15H29N5O6S/c1-8(15(25)26)18-13(23)10(4-2-3-5-16)19-14(24)11(6-21)20-12(22)9(17)7-27/h8-11,21,27H,2-7,16-17H2,1H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26)
• InChIKey: FEEWBQRVHKSPCF-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-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (CID 18260691) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O.

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

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

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

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic 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-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18260691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).