ethyl (2S,3S)-2-acetyl-3-anilinobutanoate

C14H19NO3 — CID 139070881

IUPACethyl (2S,3S)-2-acetyl-3-anilinobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@H](C)Nc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)13(11(3)16)10(2)15-12-8-6-5-7-9-12/h5-10,13,15H,4H2,1-3H3/t10-,13-/m0/s1
InChIKeyMRDHJUFKMLPRTH-GWCFXTLKSA-N
MW249.31 g/mol
LogP2.26
Rot. Bonds6

About ethyl (2S,3S)-2-acetyl-3-anilinobutanoate

ethyl (2S,3S)-2-acetyl-3-anilinobutanoate (PubChem CID 139070881) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2S,3S)-2-acetyl-3-anilinobutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-acetyl-3-anilinobutanoate
PubChem CID139070881
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S,3S)-2-acetyl-3-anilinobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@H](C)Nc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)13(11(3)16)10(2)15-12-8-6-5-7-9-12/h5-10,13,15H,4H2,1-3H3/t10-,13-/m0/s1
InChIKeyMRDHJUFKMLPRTH-GWCFXTLKSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-acetyl-3-anilinobutanoate 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-acetyl-3-anilinobutanoate?
The IUPAC name of ethyl (2S,3S)-2-acetyl-3-anilinobutanoate (CID 139070881) is ethyl (2S,3S)-2-acetyl-3-anilinobutanoate.
What is the SMILES notation for ethyl (2S,3S)-2-acetyl-3-anilinobutanoate?
The canonical SMILES for ethyl (2S,3S)-2-acetyl-3-anilinobutanoate is CCOC(=O)[C@H](C(C)=O)[C@H](C)Nc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-acetyl-3-anilinobutanoate?
The InChIKey is MRDHJUFKMLPRTH-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14(17)13(11(3)16)10(2)15-12-8-6-5-7-9-12/h5-10,13,15H,4H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-acetyl-3-anilinobutanoate?
ethyl (2S,3S)-2-acetyl-3-anilinobutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-acetyl-3-anilinobutanoate is sourced from PubChem (CID 139070881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).