(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide

C₁₅H₂₉N₃O₃ — CID 167209881

About (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide

(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide (PubChem CID 167209881) has the molecular formula C₁₅H₂₉N₃O₃ and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
• PubChem CID: 167209881
• Molecular Formula: C₁₅H₂₉N₃O₃
• Molecular Weight: 299.42 g/mol
• Exact Mass: 299.22
• IUPAC Name: (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
• SMILES: CCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C15H29N3O3/c1-4-13(19)17-9-7-5-6-8-14(20)18-12(15(16)21)10-11(2)3/h11-12H,4-10H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)/t12-/m0/s1
• InChIKey: HNEPNFVFYQGRJY-LBPRGKRZSA-N
• XLogP: 1.09
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?

The IUPAC name of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide (CID 167209881) is (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?

The canonical SMILES for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide is CCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?

The InChIKey is HNEPNFVFYQGRJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-4-13(19)17-9-7-5-6-8-14(20)18-12(15(16)21)10-11(2)3/h11-12H,4-10H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)/t12-/m0/s1.

What are the key properties of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?

(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide has a molecular weight of 299.42 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide is sourced from PubChem (CID 167209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167209881 — identifiers, structure, computed properties (public domain)

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