2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C21H41N5O5S — CID 22706243

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22706243) has the molecular formula C21H41N5O5S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22706243
• Molecular Formula: C21H41N5O5S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.28
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H41N5O5S/c1-5-13(4)17(26-18(27)14(23)10-12(2)3)20(29)24-15(8-6-7-9-22)19(28)25-16(11-32)21(30)31/h12-17,32H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)
• InChIKey: QWELGNMBIDGXDK-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	0.00
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-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 22706243) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is QWELGNMBIDGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5S/c1-5-13(4)17(26-18(27)14(23)10-12(2)3)20(29)24-15(8-6-7-9-22)19(28)25-16(11-32)21(30)31/h12-17,32H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 475.66 g/mol, XLogP of 0.00, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22706243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).