methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate

C16H19ClF2N2O4 — CID 162415542

IUPACmethyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)CC(NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClF2N2O4/c1-9(14(23)25-3)20-15(24)16(18,19)8-13(21-10(2)22)11-4-6-12(17)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,20,24)(H,21,22)/t9-,13?/m0/s1
InChIKeyZZMXSUYHKVNZRE-LLTODGECSA-N
MW376.79 g/mol
LogP2.22
Rot. Bonds7

About methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate

methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate (PubChem CID 162415542) has the molecular formula C16H19ClF2N2O4 and a molecular weight of 376.79 g/mol. Its IUPAC name is methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate
PubChem CID162415542
Molecular FormulaC16H19ClF2N2O4
Molecular Weight376.79 g/mol
Exact Mass376.10
IUPAC Namemethyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)CC(NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClF2N2O4/c1-9(14(23)25-3)20-15(24)16(18,19)8-13(21-10(2)22)11-4-6-12(17)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,20,24)(H,21,22)/t9-,13?/m0/s1
InChIKeyZZMXSUYHKVNZRE-LLTODGECSA-N
XLogP2.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate (CID 162415542) is methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C(F)(F)CC(NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate?
The InChIKey is ZZMXSUYHKVNZRE-LLTODGECSA-N. The full InChI is InChI=1S/C16H19ClF2N2O4/c1-9(14(23)25-3)20-15(24)16(18,19)8-13(21-10(2)22)11-4-6-12(17)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,20,24)(H,21,22)/t9-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate?
methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate has a molecular weight of 376.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate is sourced from PubChem (CID 162415542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).