methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate

C8H15NO3 — CID 10773554

IUPACmethyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)N)OC
InChIInChI=1S/C8H15NO3/c1-6(9)4-5-7(11-2)8(10)12-3/h4-7H,9H2,1-3H3/b5-4+/t6-,7-/m0/s1
InChIKeyOEOXNFLBHWWLTM-UGLWGPHMSA-N
MW173.21 g/mol
LogP0.08
Rot. Bonds4

About methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate

methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate (PubChem CID 10773554) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate
PubChem CID10773554
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)N)OC
InChIInChI=1S/C8H15NO3/c1-6(9)4-5-7(11-2)8(10)12-3/h4-7H,9H2,1-3H3/b5-4+/t6-,7-/m0/s1
InChIKeyOEOXNFLBHWWLTM-UGLWGPHMSA-N
XLogP0.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate?
The IUPAC name of methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate (CID 10773554) is methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate.
What is the SMILES notation for methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate?
The canonical SMILES for methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate is COC(=O)[C@H](/C=C/[C@H](C)N)OC.
What is the InChIKey of methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate?
The InChIKey is OEOXNFLBHWWLTM-UGLWGPHMSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(9)4-5-7(11-2)8(10)12-3/h4-7H,9H2,1-3H3/b5-4+/t6-,7-/m0/s1.
What are the key properties of methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate?
methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate is sourced from PubChem (CID 10773554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).