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

C15H29N5O5S2 — CID 18258954

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

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18258954) has the molecular formula C15H29N5O5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 18258954
• Molecular Formula: C15H29N5O5S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C15H29N5O5S2/c1-8(15(24)25)18-14(23)11(7-27)20-13(22)10(4-2-3-5-16)19-12(21)9(17)6-26/h8-11,26-27H,2-7,16-17H2,1H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
• InChIKey: FAHRVLRTXSIGGA-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 176.64 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	423.56
LogP ≤ 5	-2.14
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-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18258954) is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

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

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

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

The InChIKey is FAHRVLRTXSIGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5S2/c1-8(15(24)25)18-14(23)11(7-27)20-13(22)10(4-2-3-5-16)19-12(21)9(17)6-26/h8-11,26-27H,2-7,16-17H2,1H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25).

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

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 423.56 g/mol, XLogP of -2.14, 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-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18258954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).