Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate

C₁₄H₂₇NO₂ — CID 154721601

About Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate

Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate (PubChem CID 154721601) has the molecular formula C₁₄H₂₇NO₂ and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
• PubChem CID: 154721601
• Molecular Formula: C₁₄H₂₇NO₂
• Molecular Weight: 241.37 g/mol
• Exact Mass: 241.20
• IUPAC Name: methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
• SMILES: CC/C=C/[C@H](CC)N[C@@H](CC(C)C)C(=O)OC
• InChI: InChI=1S/C14H27NO2/c1-6-8-9-12(7-2)15-13(10-11(3)4)14(16)17-5/h8-9,11-13,15H,6-7,10H2,1-5H3/b9-8+/t12-,13-/m0/s1
• InChIKey: CRSDBCPLNVQDIX-TYDXBBDOSA-N
• XLogP: 2.91
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.37
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?

The IUPAC name of Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate (CID 154721601) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate.

What is the SMILES notation for Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?

The canonical SMILES for Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate is CC/C=C/[C@H](CC)N[C@@H](CC(C)C)C(=O)OC.

What is the InChIKey of Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?

The InChIKey is CRSDBCPLNVQDIX-TYDXBBDOSA-N. The full InChI is InChI=1S/C14H27NO2/c1-6-8-9-12(7-2)15-13(10-11(3)4)14(16)17-5/h8-9,11-13,15H,6-7,10H2,1-5H3/b9-8+/t12-,13-/m0/s1.

What are the key properties of Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?

Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate has a molecular weight of 241.37 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 154721601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154721601 — identifiers, structure, computed properties (public domain)

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