methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate

C20H23FN2O3 — CID 3758164

IUPACmethyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H23FN2O3/c1-12-9-13(2)18(14(3)10-12)23-20(25)22-17(19(24)26-4)11-15-5-7-16(21)8-6-15/h5-10,17H,11H2,1-4H3,(H2,22,23,25)
InChIKeyAGODJFUTBOHRJC-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate

methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate (PubChem CID 3758164) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
PubChem CID3758164
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H23FN2O3/c1-12-9-13(2)18(14(3)10-12)23-20(25)22-17(19(24)26-4)11-15-5-7-16(21)8-6-15/h5-10,17H,11H2,1-4H3,(H2,22,23,25)
InChIKeyAGODJFUTBOHRJC-UHFFFAOYSA-N
XLogP3.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate
CID 8635364
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
CID 3787135
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl 3-(4-fluorophenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 75389342
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate (CID 3758164) is methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate is COC(=O)C(Cc1ccc(F)cc1)NC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate?
The InChIKey is AGODJFUTBOHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-12-9-13(2)18(14(3)10-12)23-20(25)22-17(19(24)26-4)11-15-5-7-16(21)8-6-15/h5-10,17H,11H2,1-4H3,(H2,22,23,25).
What are the key properties of methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate?
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate has a molecular weight of 358.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 3758164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).