tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C25H29FN2O6 — CID 140817953

IUPACtert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILES[2H][C@](CCC(=O)OC(C)(C)C)(C(N)=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O
InChIInChI=1S/C25H29FN2O6/c1-25(2,3)34-22(29)11-10-20(23(27)30)28-13-18-17(24(28)31)6-5-7-21(18)33-14-15-12-16(32-4)8-9-19(15)26/h5-9,12,20H,10-11,13-14H2,1-4H3,(H2,27,30)/t20-/m0/s1/i20D
InChIKeyHKWCOSVUPJKSDQ-HIDRZSPHSA-N
MW473.52 g/mol
LogP3.34
Rot. Bonds9

About tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 140817953) has the molecular formula C25H29FN2O6 and a molecular weight of 473.52 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID140817953
Molecular FormulaC25H29FN2O6
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Nametert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILES[2H][C@](CCC(=O)OC(C)(C)C)(C(N)=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O
InChIInChI=1S/C25H29FN2O6/c1-25(2,3)34-22(29)11-10-20(23(27)30)28-13-18-17(24(28)31)6-5-7-21(18)33-14-15-12-16(32-4)8-9-19(15)26/h5-9,12,20H,10-11,13-14H2,1-4H3,(H2,27,30)/t20-/m0/s1/i20D
InChIKeyHKWCOSVUPJKSDQ-HIDRZSPHSA-N
XLogP3.34
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070423
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166679175
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 153367630
methyl 5-amino-4-[7-[[3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334124
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
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-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 168858820
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl (4S)-5-amino-4-[7-[[2,6-difluoro-4-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169024352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 140817953) is tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is [2H][C@](CCC(=O)OC(C)(C)C)(C(N)=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is HKWCOSVUPJKSDQ-HIDRZSPHSA-N. The full InChI is InChI=1S/C25H29FN2O6/c1-25(2,3)34-22(29)11-10-20(23(27)30)28-13-18-17(24(28)31)6-5-7-21(18)33-14-15-12-16(32-4)8-9-19(15)26/h5-9,12,20H,10-11,13-14H2,1-4H3,(H2,27,30)/t20-/m0/s1/i20D.
What are the key properties of tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 473.52 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 140817953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).