2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C19H36N6O7 — CID 22656862

About 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22656862) has the molecular formula C19H36N6O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22656862
• Molecular Formula: C19H36N6O7
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.26
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H36N6O7/c1-9(2)14(18(30)25-15(10(3)26)19(31)32)24-17(29)12(6-4-5-7-20)23-16(28)11(21)8-13(22)27/h9-12,14-15,26H,4-8,20-21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,31,32)
• InChIKey: TTWJBLUYSCFZBF-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	-3.11
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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 22656862) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is TTWJBLUYSCFZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O7/c1-9(2)14(18(30)25-15(10(3)26)19(31)32)24-17(29)12(6-4-5-7-20)23-16(28)11(21)8-13(22)27/h9-12,14-15,26H,4-8,20-21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 460.53 g/mol, XLogP of -3.11, 15 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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22656862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).