2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C17H32N6O8 — CID 18308699

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18308699) has the molecular formula C17H32N6O8 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18308699
• Molecular Formula: C17H32N6O8
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.23
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H32N6O8/c1-8(25)13(23-14(27)9(19)4-2-3-5-18)16(29)21-10(6-12(20)26)15(28)22-11(7-24)17(30)31/h8-11,13,24-25H,2-7,18-19H2,1H3,(H2,20,26)(H,21,29)(H,22,28)(H,23,27)(H,30,31)
• InChIKey: NZUFBIVFMPKKHY-UHFFFAOYSA-N
• XLogP: -4.77
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	-4.77
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-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 18308699) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is NZUFBIVFMPKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O8/c1-8(25)13(23-14(27)9(19)4-2-3-5-18)16(29)21-10(6-12(20)26)15(28)22-11(7-24)17(30)31/h8-11,13,24-25H,2-7,18-19H2,1H3,(H2,20,26)(H,21,29)(H,22,28)(H,23,27)(H,30,31).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 448.48 g/mol, XLogP of -4.77, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18308699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).