H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH

C₁₉H₃₈N₈O₆ — CID 18239150

About H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH

H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH (PubChem CID 18239150) has the molecular formula C₁₉H₃₈N₈O₆ and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH
• PubChem CID: 18239150
• Molecular Formula: C₁₉H₃₈N₈O₆
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.29
• IUPAC Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O
• InChI: InChI=1S/C19H38N8O6/c1-10(21)15(29)27-14(11(2)28)17(31)25-12(6-3-4-8-20)16(30)26-13(18(32)33)7-5-9-24-19(22)23/h10-14,28H,3-9,20-21H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)
• InChIKey: UPWDIUAJGGXPFR-UHFFFAOYSA-N
• XLogP: -3.56
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH?

The IUPAC name of H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH (CID 18239150) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH?

The canonical SMILES for H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH is CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O.

What is the InChIKey of H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH?

The InChIKey is UPWDIUAJGGXPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N8O6/c1-10(21)15(29)27-14(11(2)28)17(31)25-12(6-3-4-8-20)16(30)26-13(18(32)33)7-5-9-24-19(22)23/h10-14,28H,3-9,20-21H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24).

What are the key properties of H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH?

H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH has a molecular weight of 474.56 g/mol, XLogP of -3.56, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for H-DL-Ala-DL-xiThr-DL-Lys-DL-Arg-OH is sourced from PubChem (CID 18239150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18239150 — identifiers, structure, computed properties (public domain)

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