tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate

C34H37NO4 — CID 58412799

IUPACtert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate
SMILESC[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C34H37NO4/c1-23(38-33(2,3)4)30(32(37)39-34(5,6)7)35-22-28-21-27(19-20-29(28)31(35)36)26-17-15-25(16-18-26)14-13-24-11-9-8-10-12-24/h8-12,15-21,23,30H,22H2,1-7H3/t23-,30+/m1/s1
InChIKeyJDMDCKGKFNGSJB-DJUQAAIZSA-N
MW523.67 g/mol
LogP6.62
Rot. Bonds5

About tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate

tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 58412799) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID58412799
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate
SMILESC[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C34H37NO4/c1-23(38-33(2,3)4)30(32(37)39-34(5,6)7)35-22-28-21-27(19-20-29(28)31(35)36)26-17-15-25(16-18-26)14-13-24-11-9-8-10-12-24/h8-12,15-21,23,30H,22H2,1-7H3/t23-,30+/m1/s1
InChIKeyJDMDCKGKFNGSJB-DJUQAAIZSA-N
XLogP6.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
CID 58412801
(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
CID 58412798
methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 177094818
(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53304053
tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
CID 58412810
methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123160653
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
methyl (2S)-3-methyl-2-[6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731517
methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate
CID 170560575
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate (CID 58412799) is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate is C[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is JDMDCKGKFNGSJB-DJUQAAIZSA-N. The full InChI is InChI=1S/C34H37NO4/c1-23(38-33(2,3)4)30(32(37)39-34(5,6)7)35-22-28-21-27(19-20-29(28)31(35)36)26-17-15-25(16-18-26)14-13-24-11-9-8-10-12-24/h8-12,15-21,23,30H,22H2,1-7H3/t23-,30+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate?
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 523.67 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 58412799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).