3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid

C23H27FN2O6 — CID 67589833

IUPAC3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid
SMILESCC(C)CNC(=O)Nc1c(CCC(=O)O)ccc(-c2ccc(F)cc2)c1CC(O)C(=O)O
InChIInChI=1S/C23H27FN2O6/c1-13(2)12-25-23(32)26-21-15(6-10-20(28)29)5-9-17(14-3-7-16(24)8-4-14)18(21)11-19(27)22(30)31/h3-5,7-9,13,19,27H,6,10-12H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,32)
InChIKeyMFNYQVGIPKAMSY-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.28
Rot. Bonds10

About 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid

3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid (PubChem CID 67589833) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid
PubChem CID67589833
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid
SMILESCC(C)CNC(=O)Nc1c(CCC(=O)O)ccc(-c2ccc(F)cc2)c1CC(O)C(=O)O
InChIInChI=1S/C23H27FN2O6/c1-13(2)12-25-23(32)26-21-15(6-10-20(28)29)5-9-17(14-3-7-16(24)8-4-14)18(21)11-19(27)22(30)31/h3-5,7-9,13,19,27H,6,10-12H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,32)
InChIKeyMFNYQVGIPKAMSY-UHFFFAOYSA-N
XLogP3.28
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-Bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575486
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11655287
(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11718945
2-Ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304492
2-Ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304744
2-Ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67305746
2-[2-Fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid
CID 141136654
(2-hydroxy-2-methylpropyl) 2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]acetate
CID 146207889
(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11696957
methyl (S)-3-[3'-(3-heptyl-1-methylureido)biphenyl-4-yl]-2-hydroxypropanoate
CID 67304495
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxybutanoic acid
CID 67304496

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid (CID 67589833) is 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid is CC(C)CNC(=O)Nc1c(CCC(=O)O)ccc(-c2ccc(F)cc2)c1CC(O)C(=O)O.
What is the InChIKey of 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid?
The InChIKey is MFNYQVGIPKAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-13(2)12-25-23(32)26-21-15(6-10-20(28)29)5-9-17(14-3-7-16(24)8-4-14)18(21)11-19(27)22(30)31/h3-5,7-9,13,19,27H,6,10-12H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,32).
What are the key properties of 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid?
3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid has a molecular weight of 446.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 67589833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).