2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C20H39N5O6 — CID 18302165

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18302165) has the molecular formula C20H39N5O6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18302165
• Molecular Formula: C20H39N5O6
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.29
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)C
• InChI: InChI=1S/C20H39N5O6/c1-11(2)9-13(22)17(27)25-16(12(3)4)19(29)23-14(7-5-6-8-21)18(28)24-15(10-26)20(30)31/h11-16,26H,5-10,21-22H2,1-4H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31)
• InChIKey: UJLCXCWSWZESQP-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18302165) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)C.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is UJLCXCWSWZESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O6/c1-11(2)9-13(22)17(27)25-16(12(3)4)19(29)23-14(7-5-6-8-21)18(28)24-15(10-26)20(30)31/h11-16,26H,5-10,21-22H2,1-4H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 445.56 g/mol, XLogP of -1.32, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18302165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).