H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH

C₂₀H₃₂N₆O₈ — CID 18746463

About H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH

H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH (PubChem CID 18746463) has the molecular formula C₂₀H₃₂N₆O₈ and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH
• PubChem CID: 18746463
• Molecular Formula: C₂₀H₃₂N₆O₈
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C20H32N6O8/c1-9(2)4-14(20(33)34)26-17(30)12(5-11-7-22-8-23-11)24-18(31)13(6-15(28)29)25-19(32)16(21)10(3)27/h7-10,12-14,16,27H,4-6,21H2,1-3H3,(H,22,23)(H,24,31)(H,25,32)(H,26,30)(H,28,29)(H,33,34)
• InChIKey: JOQOGPWONWJNHM-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH?

The IUPAC name of H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH (CID 18746463) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH?

The canonical SMILES for H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH?

The InChIKey is JOQOGPWONWJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O8/c1-9(2)4-14(20(33)34)26-17(30)12(5-11-7-22-8-23-11)24-18(31)13(6-15(28)29)25-19(32)16(21)10(3)27/h7-10,12-14,16,27H,4-6,21H2,1-3H3,(H,22,23)(H,24,31)(H,25,32)(H,26,30)(H,28,29)(H,33,34).

What are the key properties of H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH?

H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH has a molecular weight of 484.51 g/mol, XLogP of -2.28, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for H-DL-xiThr-DL-Asp-DL-His-DL-Leu-OH is sourced from PubChem (CID 18746463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18746463 — identifiers, structure, computed properties (public domain)

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