2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid

C23H37N5O6 — CID 19950254

About 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 19950254) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 19950254
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C23H37N5O6/c1-13(2)19(23(33)34)28-22(32)18(6-4-5-11-24)27-20(30)14(3)26-21(31)17(25)12-15-7-9-16(29)10-8-15/h7-10,13-14,17-19,29H,4-6,11-12,24-25H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34)
• InChIKey: YUQSCHRDJMAAQM-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid (CID 19950254) is 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is YUQSCHRDJMAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-13(2)19(23(33)34)28-22(32)18(6-4-5-11-24)27-20(30)14(3)26-21(31)17(25)12-15-7-9-16(29)10-8-15/h7-10,13-14,17-19,29H,4-6,11-12,24-25H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34).

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

2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 479.58 g/mol, XLogP of -0.39, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19950254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).