(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid

C21H21FN2O7 — CID 145070423

IUPAC(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(F)c(COc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1
InChIInChI=1S/C21H21FN2O7/c1-30-13-5-6-16(22)12(9-13)11-31-17-4-2-3-14-15(17)10-24(19(14)27)21(29,20(23)28)8-7-18(25)26/h2-6,9,29H,7-8,10-11H2,1H3,(H2,23,28)(H,25,26)/t21-/m0/s1
InChIKeyFWCHGWQIRAEEPK-NRFANRHFSA-N
MW432.40 g/mol
LogP1.41
Rot. Bonds9

About (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid (PubChem CID 145070423) has the molecular formula C21H21FN2O7 and a molecular weight of 432.40 g/mol. Its IUPAC name is (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
PubChem CID145070423
Molecular FormulaC21H21FN2O7
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(F)c(COc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1
InChIInChI=1S/C21H21FN2O7/c1-30-13-5-6-16(22)12(9-13)11-31-17-4-2-3-14-15(17)10-24(19(14)27)21(29,20(23)28)8-7-18(25)26/h2-6,9,29H,7-8,10-11H2,1H3,(H2,23,28)(H,25,26)/t21-/m0/s1
InChIKeyFWCHGWQIRAEEPK-NRFANRHFSA-N
XLogP1.41
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
CID 145070220
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 140817953
(3R)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3R)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159077749
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
2-[7-[(2-fluoro-3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 145070230
2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070939
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 166797580
2-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 103046283
4-[(2,4-dichlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892033

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid (CID 145070423) is (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid is COc1ccc(F)c(COc2cccc3c2CN([C@](O)(CCC(=O)O)C(N)=O)C3=O)c1.
What is the InChIKey of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
The InChIKey is FWCHGWQIRAEEPK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21FN2O7/c1-30-13-5-6-16(22)12(9-13)11-31-17-4-2-3-14-15(17)10-24(19(14)27)21(29,20(23)28)8-7-18(25)26/h2-6,9,29H,7-8,10-11H2,1H3,(H2,23,28)(H,25,26)/t21-/m0/s1.
What are the key properties of (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid?
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid has a molecular weight of 432.40 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 145070423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).