2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C24H38N6O7 — CID 18309501

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18309501) has the molecular formula C24H38N6O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18309501
• Molecular Formula: C24H38N6O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C24H38N6O7/c1-13(2)20(24(36)37)30-23(35)18(12-19(27)32)29-22(34)17(11-14-6-8-15(31)9-7-14)28-21(33)16(26)5-3-4-10-25/h6-9,13,16-18,20,31H,3-5,10-12,25-26H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)
• InChIKey: MUYRUPVPOWJNRK-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	-1.54
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-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18309501) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is MUYRUPVPOWJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O7/c1-13(2)20(24(36)37)30-23(35)18(12-19(27)32)29-22(34)17(11-14-6-8-15(31)9-7-14)28-21(33)16(26)5-3-4-10-25/h6-9,13,16-18,20,31H,3-5,10-12,25-26H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37).

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 522.60 g/mol, XLogP of -1.54, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18309501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).