octyl (2S)-2-amino-3-methylbutanoate

C13H27NO2 — CID 61304294

IUPACoctyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCCCCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-16-13(15)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1
InChIKeyXNHNEYDGXNIRRV-LBPRGKRZSA-N
MW229.36 g/mol
LogP2.87
Rot. Bonds9

About octyl (2S)-2-amino-3-methylbutanoate

octyl (2S)-2-amino-3-methylbutanoate (PubChem CID 61304294) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is octyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-amino-3-methylbutanoate
PubChem CID61304294
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameoctyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCCCCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-16-13(15)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1
InChIKeyXNHNEYDGXNIRRV-LBPRGKRZSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl (2S)-2-amino-3-methylbutanoate 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 octyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of octyl (2S)-2-amino-3-methylbutanoate (CID 61304294) is octyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for octyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for octyl (2S)-2-amino-3-methylbutanoate is CCCCCCCCOC(=O)[C@@H](N)C(C)C.
What is the InChIKey of octyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is XNHNEYDGXNIRRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-16-13(15)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1.
What are the key properties of octyl (2S)-2-amino-3-methylbutanoate?
octyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 61304294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).