2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid

C17H15FN2O4 — CID 91581851

IUPAC2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
SMILESCOc1cc(C(Nc2ccc3c[nH]c(O)c3c2)C(=O)O)ccc1F
InChIInChI=1S/C17H15FN2O4/c1-24-14-6-9(3-5-13(14)18)15(17(22)23)20-11-4-2-10-8-19-16(21)12(10)7-11/h2-8,15,19-21H,1H3,(H,22,23)
InChIKeyCSALQDITXZSDCO-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.26
Rot. Bonds5

About 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid

2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid (PubChem CID 91581851) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
PubChem CID91581851
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
SMILESCOc1cc(C(Nc2ccc3c[nH]c(O)c3c2)C(=O)O)ccc1F
InChIInChI=1S/C17H15FN2O4/c1-24-14-6-9(3-5-13(14)18)15(17(22)23)20-11-4-2-10-8-19-16(21)12(10)7-11/h2-8,15,19-21H,1H3,(H,22,23)
InChIKeyCSALQDITXZSDCO-UHFFFAOYSA-N
XLogP3.26
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
CID 90742538
(4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
CID 90793548
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
CID 90852704
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
CID 90868061
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
CID 90907989
2-(3,4-dimethoxyphenyl)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
CID 91253611
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
CID 91405869
2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
CID 91534032
2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
CID 91596026
2-[(1-Aminoisoquinolin-6-yl)amino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 143261410
2-[(3R)-8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 174495435
2-[8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 174509728

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid (CID 91581851) is 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid is COc1cc(C(Nc2ccc3c[nH]c(O)c3c2)C(=O)O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The InChIKey is CSALQDITXZSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-24-14-6-9(3-5-13(14)18)15(17(22)23)20-11-4-2-10-8-19-16(21)12(10)7-11/h2-8,15,19-21H,1H3,(H,22,23).
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid has a molecular weight of 330.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetic acid is sourced from PubChem (CID 91581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).