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

C₁₃H₂₅NO₂ — CID 154721360

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

Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate (PubChem CID 154721360) has the molecular formula C₁₃H₂₅NO₂ and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
• PubChem CID: 154721360
• Molecular Formula: C₁₃H₂₅NO₂
• Molecular Weight: 227.35 g/mol
• Exact Mass: 227.19
• IUPAC Name: methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
• SMILES: CC/C=C/[C@H](CC)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1
• InChIKey: JBKRVGWKGBURSJ-OMJLJAAMSA-N
• XLogP: 2.52
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	227.35
LogP ≤ 5	2.52
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]-3-methylbutanoate?

The IUPAC name of Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate (CID 154721360) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate.

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

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

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

The InChIKey is JBKRVGWKGBURSJ-OMJLJAAMSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1.

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

Methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 7 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]-3-methylbutanoate is sourced from PubChem (CID 154721360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154721360 — identifiers, structure, computed properties (public domain)

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