propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate

C15H21NO4 — CID 11022269

IUPACpropan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCOc1ccc(N[C@@H](CC(C)=O)C(=O)OC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)20-15(18)14(9-11(3)17)16-12-5-7-13(19-4)8-6-12/h5-8,10,14,16H,9H2,1-4H3/t14-/m0/s1
InChIKeyROKJNQTXHVNHPU-AWEZNQCLSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds7

About propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate

propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate (PubChem CID 11022269) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
PubChem CID11022269
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namepropan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCOc1ccc(N[C@@H](CC(C)=O)C(=O)OC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)20-15(18)14(9-11(3)17)16-12-5-7-13(19-4)8-6-12/h5-8,10,14,16H,9H2,1-4H3/t14-/m0/s1
InChIKeyROKJNQTXHVNHPU-AWEZNQCLSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-(4-methoxyanilino)-4-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 propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The IUPAC name of propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate (CID 11022269) is propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The canonical SMILES for propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate is COc1ccc(N[C@@H](CC(C)=O)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
The InChIKey is ROKJNQTXHVNHPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)20-15(18)14(9-11(3)17)16-12-5-7-13(19-4)8-6-12/h5-8,10,14,16H,9H2,1-4H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate?
propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(4-methoxyanilino)-4-oxopentanoate is sourced from PubChem (CID 11022269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).