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

C33H39NO4 — CID 58412801

IUPACtert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
SMILESC[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C33H39NO4/c1-22(37-32(2,3)4)29(31(36)38-33(5,6)7)34-21-27-20-24(15-18-28(27)30(34)35)19-23-13-16-26(17-14-23)25-11-9-8-10-12-25/h8-18,20,22,29H,19,21H2,1-7H3/t22-,29+/m1/s1
InChIKeyNQPQIYLYBCYRKP-MNNSJKJDSA-N
MW513.68 g/mol
LogP6.81
Rot. Bonds7

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

tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate (PubChem CID 58412801) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
PubChem CID58412801
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Nametert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
SMILESC[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C33H39NO4/c1-22(37-32(2,3)4)29(31(36)38-33(5,6)7)34-21-27-20-24(15-18-28(27)30(34)35)19-23-13-16-26(17-14-23)25-11-9-8-10-12-25/h8-18,20,22,29H,19,21H2,1-7H3/t22-,29+/m1/s1
InChIKeyNQPQIYLYBCYRKP-MNNSJKJDSA-N
XLogP6.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
CID 58412810
tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 177094818
tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
CID 159897298
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
CID 58412798
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
CID 66337936
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate (CID 58412801) is tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-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-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate is C[C@@H](OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is NQPQIYLYBCYRKP-MNNSJKJDSA-N. The full InChI is InChI=1S/C33H39NO4/c1-22(37-32(2,3)4)29(31(36)38-33(5,6)7)34-21-27-20-24(15-18-28(27)30(34)35)19-23-13-16-26(17-14-23)25-11-9-8-10-12-25/h8-18,20,22,29H,19,21H2,1-7H3/t22-,29+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate?
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 513.68 g/mol, XLogP of 6.81, 7 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-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 58412801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).