2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C16H31N5O5S — CID 18305179

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18305179) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18305179
• Molecular Formula: C16H31N5O5S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C16H31N5O5S/c1-9(2)13(16(25)26)21-15(24)11(8-27)20-12(22)7-19-14(23)10(18)5-3-4-6-17/h9-11,13,27H,3-8,17-18H2,1-2H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)
• InChIKey: CODRUYOGFIIKJK-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	-1.80
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 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18305179) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CS)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is CODRUYOGFIIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-9(2)13(16(25)26)21-15(24)11(8-27)20-12(22)7-19-14(23)10(18)5-3-4-6-17/h9-11,13,27H,3-8,17-18H2,1-2H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 405.52 g/mol, XLogP of -1.80, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).