tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C17H21IN2O4 — CID 164592171

IUPACtert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(I)cccc2C1=O
InChIInChI=1S/C17H21IN2O4/c1-17(2,3)24-14(21)8-7-13(15(19)22)20-9-11-10(16(20)23)5-4-6-12(11)18/h4-6,13H,7-9H2,1-3H3,(H2,19,22)/t13-/m0/s1
InChIKeyFHXPVMGYOXWHFC-ZDUSSCGKSA-N
MW444.27 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 164592171) has the molecular formula C17H21IN2O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID164592171
Molecular FormulaC17H21IN2O4
Molecular Weight444.27 g/mol
Exact Mass444.05
IUPAC Nametert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(I)cccc2C1=O
InChIInChI=1S/C17H21IN2O4/c1-17(2,3)24-14(21)8-7-13(15(19)22)20-9-11-10(16(20)23)5-4-6-12(11)18/h4-6,13H,7-9H2,1-3H3,(H2,19,22)/t13-/m0/s1
InChIKeyFHXPVMGYOXWHFC-ZDUSSCGKSA-N
XLogP2.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 153367630
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
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-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate
CID 150567215
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401
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-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
7-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-1'-carboxylic acid
CID 170172095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 164592171) is tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(I)cccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is FHXPVMGYOXWHFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21IN2O4/c1-17(2,3)24-14(21)8-7-13(15(19)22)20-9-11-10(16(20)23)5-4-6-12(11)18/h4-6,13H,7-9H2,1-3H3,(H2,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 444.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 164592171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).