octyl 3-amino-2-benzoylbutanoate

C19H29NO3 — CID 70159513

IUPACoctyl 3-amino-2-benzoylbutanoate
SMILESCCCCCCCCOC(=O)C(C(=O)c1ccccc1)C(C)N
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-7-11-14-23-19(22)17(15(2)20)18(21)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14,20H2,1-2H3
InChIKeyPCFGMBHTKATVLI-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.74
Rot. Bonds11

About octyl 3-amino-2-benzoylbutanoate

octyl 3-amino-2-benzoylbutanoate (PubChem CID 70159513) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is octyl 3-amino-2-benzoylbutanoate.

Molecular Properties

Compound Nameoctyl 3-amino-2-benzoylbutanoate
PubChem CID70159513
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nameoctyl 3-amino-2-benzoylbutanoate
SMILESCCCCCCCCOC(=O)C(C(=O)c1ccccc1)C(C)N
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-7-11-14-23-19(22)17(15(2)20)18(21)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14,20H2,1-2H3
InChIKeyPCFGMBHTKATVLI-UHFFFAOYSA-N
XLogP3.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze octyl 3-amino-2-benzoylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

hexyl benzoate
CID 23235
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
hexyl carbamate;2-hydroxy-1,2-diphenylethanone
CID 138541446
heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate
CID 57087095
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
dihexyl 2-phenylpropanedioate
CID 19931020
potassium;hexadecyl benzoate;hydride
CID 174392583
pentyl (2S)-2-phenylpropanoate
CID 70845237
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900

Frequently Asked Questions

What is the IUPAC name of octyl 3-amino-2-benzoylbutanoate?
The IUPAC name of octyl 3-amino-2-benzoylbutanoate (CID 70159513) is octyl 3-amino-2-benzoylbutanoate.
What is the SMILES notation for octyl 3-amino-2-benzoylbutanoate?
The canonical SMILES for octyl 3-amino-2-benzoylbutanoate is CCCCCCCCOC(=O)C(C(=O)c1ccccc1)C(C)N.
What is the InChIKey of octyl 3-amino-2-benzoylbutanoate?
The InChIKey is PCFGMBHTKATVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-6-7-11-14-23-19(22)17(15(2)20)18(21)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14,20H2,1-2H3.
What are the key properties of octyl 3-amino-2-benzoylbutanoate?
octyl 3-amino-2-benzoylbutanoate has a molecular weight of 319.44 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-amino-2-benzoylbutanoate is sourced from PubChem (CID 70159513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).