2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C24H38N4O6 — CID 18295022

About 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18295022) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18295022
• Molecular Formula: C24H38N4O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.28
• IUPAC Name: 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC
• InChI: InChI=1S/C24H38N4O6/c1-6-13(3)19(25)22(31)28-20(14(4)7-2)23(32)26-15(5)21(30)27-18(24(33)34)12-16-8-10-17(29)11-9-16/h8-11,13-15,18-20,29H,6-7,12,25H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: ADMDZVZHWGLCSB-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18295022) is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC.

What is the InChIKey of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ADMDZVZHWGLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-6-13(3)19(25)22(31)28-20(14(4)7-2)23(32)26-15(5)21(30)27-18(24(33)34)12-16-8-10-17(29)11-9-16/h8-11,13-15,18-20,29H,6-7,12,25H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34).

What are the key properties of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 0.91, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18295022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).