2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C24H38N6O8 — CID 18309578

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18309578) has the molecular formula C24H38N6O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18309578
• Molecular Formula: C24H38N6O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C24H38N6O8/c1-13(31)20(24(37)38)30-22(35)17(9-10-19(27)33)28-23(36)18(12-14-5-7-15(32)8-6-14)29-21(34)16(26)4-2-3-11-25/h5-8,13,16-18,20,31-32H,2-4,9-12,25-26H2,1H3,(H2,27,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38)
• InChIKey: CWLXPFIYUGEZAU-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	-2.42
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-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 18309578) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is CWLXPFIYUGEZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O8/c1-13(31)20(24(37)38)30-22(35)17(9-10-19(27)33)28-23(36)18(12-14-5-7-15(32)8-6-14)29-21(34)16(26)4-2-3-11-25/h5-8,13,16-18,20,31-32H,2-4,9-12,25-26H2,1H3,(H2,27,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38).

What are the key properties of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 538.60 g/mol, XLogP of -2.42, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18309578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).