2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C20H38N6O6S — CID 18311278

About 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18311278) has the molecular formula C20H38N6O6S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18311278
• Molecular Formula: C20H38N6O6S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C20H38N6O6S/c1-11(2)16(20(31)32)26-18(29)13(6-4-5-8-21)24-19(30)14(10-15(23)27)25-17(28)12(22)7-9-33-3/h11-14,16H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)
• InChIKey: SQQKHKCGXFWYEW-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	-1.73
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-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18311278) is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is SQQKHKCGXFWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O6S/c1-11(2)16(20(31)32)26-18(29)13(6-4-5-8-21)24-19(30)14(10-15(23)27)25-17(28)12(22)7-9-33-3/h11-14,16H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32).

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

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 490.63 g/mol, XLogP of -1.73, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).