ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate

C16H23NO4 — CID 11471900

IUPACethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(=O)CC
InChIInChI=1S/C16H23NO4/c1-5-14(18)11(3)15(16(19)21-6-2)17-12-7-9-13(20-4)10-8-12/h7-11,15,17H,5-6H2,1-4H3/t11-,15+/m1/s1
InChIKeyAGVCIAKDKNOFTN-ABAIWWIYSA-N
MW293.36 g/mol
LogP2.65
Rot. Bonds8

About ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate

ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate (PubChem CID 11471900) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate
PubChem CID11471900
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(=O)CC
InChIInChI=1S/C16H23NO4/c1-5-14(18)11(3)15(16(19)21-6-2)17-12-7-9-13(20-4)10-8-12/h7-11,15,17H,5-6H2,1-4H3/t11-,15+/m1/s1
InChIKeyAGVCIAKDKNOFTN-ABAIWWIYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate 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 ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate?
The IUPAC name of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate (CID 11471900) is ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate?
The canonical SMILES for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(=O)CC.
What is the InChIKey of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate?
The InChIKey is AGVCIAKDKNOFTN-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-14(18)11(3)15(16(19)21-6-2)17-12-7-9-13(20-4)10-8-12/h7-11,15,17H,5-6H2,1-4H3/t11-,15+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate?
ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate has a molecular weight of 293.36 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxohexanoate is sourced from PubChem (CID 11471900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).