2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C22H39N5O9 — CID 22697101

About 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22697101) has the molecular formula C22H39N5O9 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22697101
• Molecular Formula: C22H39N5O9
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.27
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H39N5O9/c1-12(2)11-16(22(35)36)27-21(34)15(7-9-18(30)31)26-20(33)14(5-3-4-10-23)25-19(32)13(24)6-8-17(28)29/h12-16H,3-11,23-24H2,1-2H3,(H,25,32)(H,26,33)(H,27,34)(H,28,29)(H,30,31)(H,35,36)
• InChIKey: MMHNMNYXCNIVPR-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 22697101) is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

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

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MMHNMNYXCNIVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O9/c1-12(2)11-16(22(35)36)27-21(34)15(7-9-18(30)31)26-20(33)14(5-3-4-10-23)25-19(32)13(24)6-8-17(28)29/h12-16H,3-11,23-24H2,1-2H3,(H,25,32)(H,26,33)(H,27,34)(H,28,29)(H,30,31)(H,35,36).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 517.58 g/mol, XLogP of -1.24, 19 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-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22697101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).