2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

C18H35N5O7 — CID 18310175

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18310175) has the molecular formula C18H35N5O7 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18310175
• Molecular Formula: C18H35N5O7
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O
• InChI: InChI=1S/C18H35N5O7/c1-9(2)13(22-15(26)11(20)6-4-5-7-19)16(27)23-14(10(3)25)17(28)21-12(8-24)18(29)30/h9-14,24-25H,4-8,19-20H2,1-3H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)
• InChIKey: XHIYJKJUOABNRU-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-2.99
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-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 18310175) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

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

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is XHIYJKJUOABNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O7/c1-9(2)13(22-15(26)11(20)6-4-5-7-19)16(27)23-14(10(3)25)17(28)21-12(8-24)18(29)30/h9-14,24-25H,4-8,19-20H2,1-3H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 433.51 g/mol, XLogP of -2.99, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18310175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).