2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

C22H41N5O7S — CID 22697234

About 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 22697234) has the molecular formula C22H41N5O7S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 22697234
• Molecular Formula: C22H41N5O7S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.27
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H41N5O7S/c1-4-13(2)18(22(33)34)27-21(32)16(10-12-35-3)26-20(31)15(7-5-6-11-23)25-19(30)14(24)8-9-17(28)29/h13-16,18H,4-12,23-24H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34)
• InChIKey: OUFLXFVGHQWDQL-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
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-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 22697234) is 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCSC)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-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is OUFLXFVGHQWDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7S/c1-4-13(2)18(22(33)34)27-21(32)16(10-12-35-3)26-20(31)15(7-5-6-11-23)25-19(30)14(24)8-9-17(28)29/h13-16,18H,4-12,23-24H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 519.67 g/mol, XLogP of -0.35, 19 rotatable bonds, 7 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-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22697234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).