butyl 5-amino-2-oxopentanoate

C9H17NO3 — CID 141463872

IUPACbutyl 5-amino-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C9H17NO3/c1-2-3-7-13-9(12)8(11)5-4-6-10/h2-7,10H2,1H3
InChIKeySBAWTIFYWKTQGE-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds7

About butyl 5-amino-2-oxopentanoate

butyl 5-amino-2-oxopentanoate (PubChem CID 141463872) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl 5-amino-2-oxopentanoate.

Molecular Properties

Compound Namebutyl 5-amino-2-oxopentanoate
PubChem CID141463872
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutyl 5-amino-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C9H17NO3/c1-2-3-7-13-9(12)8(11)5-4-6-10/h2-7,10H2,1H3
InChIKeySBAWTIFYWKTQGE-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-amino-2-oxopentanoate 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 butyl 5-amino-2-oxopentanoate?
The IUPAC name of butyl 5-amino-2-oxopentanoate (CID 141463872) is butyl 5-amino-2-oxopentanoate.
What is the SMILES notation for butyl 5-amino-2-oxopentanoate?
The canonical SMILES for butyl 5-amino-2-oxopentanoate is CCCCOC(=O)C(=O)CCCN.
What is the InChIKey of butyl 5-amino-2-oxopentanoate?
The InChIKey is SBAWTIFYWKTQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-7-13-9(12)8(11)5-4-6-10/h2-7,10H2,1H3.
What are the key properties of butyl 5-amino-2-oxopentanoate?
butyl 5-amino-2-oxopentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-amino-2-oxopentanoate is sourced from PubChem (CID 141463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).