2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid

C19H36N6O8 — CID 18308469

About 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18308469) has the molecular formula C19H36N6O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18308469
• Molecular Formula: C19H36N6O8
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.26
• IUPAC Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H36N6O8/c20-7-3-1-5-11(22)16(29)25-14(10-26)18(31)23-12(6-2-4-8-21)17(30)24-13(19(32)33)9-15(27)28/h11-14,26H,1-10,20-22H2,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: SNYPRPJFAHHMIN-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18308469) is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is SNYPRPJFAHHMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O8/c20-7-3-1-5-11(22)16(29)25-14(10-26)18(31)23-12(6-2-4-8-21)17(30)24-13(19(32)33)9-15(27)28/h11-14,26H,1-10,20-22H2,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 476.53 g/mol, XLogP of -3.42, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18308469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).