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

C17H29N5O10 — CID 18308309

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

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 18308309) has the molecular formula C17H29N5O10 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
• PubChem CID: 18308309
• Molecular Formula: C17H29N5O10
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.19
• IUPAC Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N5O10/c18-4-2-1-3-8(19)14(28)22-11(7-23)16(30)20-9(5-12(24)25)15(29)21-10(17(31)32)6-13(26)27/h8-11,23H,1-7,18-19H2,(H,20,30)(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: INVAZEWVVQFHAE-UHFFFAOYSA-N
• XLogP: -4.08
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	-4.08
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-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid (CID 18308309) is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is INVAZEWVVQFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O10/c18-4-2-1-3-8(19)14(28)22-11(7-23)16(30)20-9(5-12(24)25)15(29)21-10(17(31)32)6-13(26)27/h8-11,23H,1-7,18-19H2,(H,20,30)(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,31,32).

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

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 463.44 g/mol, XLogP of -4.08, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18308309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).