2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C20H39N5O7 — CID 19940685

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 19940685) has the molecular formula C20H39N5O7 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19940685
• Molecular Formula: C20H39N5O7
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.28
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)O
• InChI: InChI=1S/C20H39N5O7/c1-5-10(2)15(20(31)32)24-17(28)13(8-6-7-9-21)23-19(30)16(12(4)27)25-18(29)14(22)11(3)26/h10-16,26-27H,5-9,21-22H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
• InChIKey: JDJZWZSBUQMDJY-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 217.10 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	461.56
LogP ≤ 5	-2.21
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-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 19940685) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is JDJZWZSBUQMDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O7/c1-5-10(2)15(20(31)32)24-17(28)13(8-6-7-9-21)23-19(30)16(12(4)27)25-18(29)14(22)11(3)26/h10-16,26-27H,5-9,21-22H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 461.56 g/mol, XLogP of -2.21, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19940685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).