methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate

C13H25NO2 — CID 58005166

IUPACmethyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate
SMILESC=CCCCCN[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-7-8-9-10-14-11(12(15)16-5)13(2,3)4/h6,11,14H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyANHUPULEDZAXOF-LLVKDONJSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds7

About methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate

methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate (PubChem CID 58005166) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate
PubChem CID58005166
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate
SMILESC=CCCCCN[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-7-8-9-10-14-11(12(15)16-5)13(2,3)4/h6,11,14H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyANHUPULEDZAXOF-LLVKDONJSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate 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 (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate (CID 58005166) is methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate is C=CCCCCN[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate?
The InChIKey is ANHUPULEDZAXOF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-7-8-9-10-14-11(12(15)16-5)13(2,3)4/h6,11,14H,1,7-10H2,2-5H3/t11-/m1/s1.
What are the key properties of methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate?
methyl (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoate 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-(hex-5-enylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 58005166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).