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

C17H21N3O6 — CID 121314608

IUPACtert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-14(21)8-7-13(15(18)22)19-9-11-10(16(19)23)5-4-6-12(11)20(24)25/h4-6,13H,7-9H2,1-3H3,(H2,18,22)/t13-/m0/s1
InChIKeyUQMZAQLZNNTTPM-ZDUSSCGKSA-N
MW363.37 g/mol
LogP1.53
Rot. Bonds6

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

tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 121314608) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID121314608
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nametert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H21N3O6/c1-17(2,3)26-14(21)8-7-13(15(18)22)19-9-11-10(16(19)23)5-4-6-12(11)20(24)25/h4-6,13H,7-9H2,1-3H3,(H2,18,22)/t13-/m0/s1
InChIKeyUQMZAQLZNNTTPM-ZDUSSCGKSA-N
XLogP1.53
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
CID 134990751
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 121314608) is tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is UQMZAQLZNNTTPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(2,3)26-14(21)8-7-13(15(18)22)19-9-11-10(16(19)23)5-4-6-12(11)20(24)25/h4-6,13H,7-9H2,1-3H3,(H2,18,22)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 363.37 g/mol, XLogP of 1.53, 6 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-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 121314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).