tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate

C23H26FN3O4 — CID 171048793

IUPACtert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)C2)C(N)=O
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19(20(25)28)11-14-4-5-16-12-27(13-17(16)10-14)21(29)15-6-8-18(24)9-7-15/h4-10,19H,11-13H2,1-3H3,(H2,25,28)(H,26,30)/t19-/m0/s1
InChIKeyMGHCGDXOQXIWIA-IBGZPJMESA-N
MW427.48 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 171048793) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate
PubChem CID171048793
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)C2)C(N)=O
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19(20(25)28)11-14-4-5-16-12-27(13-17(16)10-14)21(29)15-6-8-18(24)9-7-15/h4-10,19H,11-13H2,1-3H3,(H2,25,28)(H,26,30)/t19-/m0/s1
InChIKeyMGHCGDXOQXIWIA-IBGZPJMESA-N
XLogP2.90
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
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CID 87720808
tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate
CID 167103545
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
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tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
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tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67564246
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate (CID 171048793) is tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)C2)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is MGHCGDXOQXIWIA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19(20(25)28)11-14-4-5-16-12-27(13-17(16)10-14)21(29)15-6-8-18(24)9-7-15/h4-10,19H,11-13H2,1-3H3,(H2,25,28)(H,26,30)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171048793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).