6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C20H37N5O8 — CID 22698787

About 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 22698787) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 22698787
• Molecular Formula: C20H37N5O8
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.26
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H37N5O8/c1-11(2)9-14(18(30)23-13(20(32)33)5-3-4-8-21)24-19(31)15(10-26)25-17(29)12(22)6-7-16(27)28/h11-15,26H,3-10,21-22H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: UYUSELMQMGORRO-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• 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 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 22698787) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is UYUSELMQMGORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-11(2)9-14(18(30)23-13(20(32)33)5-3-4-8-21)24-19(31)15(10-26)25-17(29)12(22)6-7-16(27)28/h11-15,26H,3-10,21-22H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 475.54 g/mol, XLogP of -2.12, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 22698787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).