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

C20H37N5O8 — CID 18746522

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18746522) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18746522
• Molecular Formula: C20H37N5O8
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.26
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C20H37N5O8/c1-4-10(2)16(20(32)33)25-17(29)12(7-5-6-8-21)23-18(30)13(9-14(27)28)24-19(31)15(22)11(3)26/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: VDVGWLZJXHLDEF-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	-2.12
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-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18746522) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is VDVGWLZJXHLDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-4-10(2)16(20(32)33)25-17(29)12(7-5-6-8-21)23-18(30)13(9-14(27)28)24-19(31)15(22)11(3)26/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 475.54 g/mol, XLogP of -2.12, 16 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-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18746522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).