methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate

C15H21FN2O3S — CID 2024504

IUPACmethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyQMDJEGQSNIQGDK-ZDUSSCGKSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds8

About methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2024504) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2024504
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Namemethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyQMDJEGQSNIQGDK-ZDUSSCGKSA-N
XLogP1.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate 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 methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate (CID 2024504) is methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is QMDJEGQSNIQGDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 328.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).