Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate

C₁₁H₂₁NO₃ — CID 11275944

About Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate

Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate (PubChem CID 11275944) has the molecular formula C₁₁H₂₁NO₃ and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate.

Molecular Properties

• Compound Name: Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
• PubChem CID: 11275944
• Molecular Formula: C₁₁H₂₁NO₃
• Molecular Weight: 215.29 g/mol
• Exact Mass: 215.15
• IUPAC Name: ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
• SMILES: C=CCN[C@H](C(=O)OCC)[C@@H](C)[C@H](C)O
• InChI: InChI=1S/C11H21NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8-10,12-13H,1,6-7H2,2-4H3/t8-,9-,10-/m0/s1
• InChIKey: UJXWGZSQMZSVIH-GUBZILKMSA-N
• XLogP: 0.71
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.29
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?

The IUPAC name of Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate (CID 11275944) is ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate.

What is the SMILES notation for Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?

The canonical SMILES for Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate is C=CCN[C@H](C(=O)OCC)[C@@H](C)[C@H](C)O.

What is the InChIKey of Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?

The InChIKey is UJXWGZSQMZSVIH-GUBZILKMSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8-10,12-13H,1,6-7H2,2-4H3/t8-,9-,10-/m0/s1.

What are the key properties of Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?

Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate has a molecular weight of 215.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 11275944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11275944 — identifiers, structure, computed properties (public domain)

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